WMConstraints::InFuncType*
WMConstraints::createCorrelation(xmlNodePtr cur,BasisSetType* basis) {
int nc=0;
InFuncType* acombo=new InFuncType;
cur=cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "parameter") {
string id("0");
string ref("0");
RealType c=1.0;
OhmmsAttributeSet aAttrib;
aAttrib.add(id,"id");
aAttrib.add(ref,"ref");
aAttrib.put(cur);
putContent(c,cur);
if(nc <basis->size()) acombo->add((*basis)[nc++],c,id);
}
cur=cur->next;
}
if(nc)
return acombo;
else {
delete acombo;
return 0;
}
}
void WMConstraints::addBasisGroup(xmlNodePtr cur) {
string sourceOpt("e");
string elementType("e");
OhmmsAttributeSet aAttrib;
aAttrib.add(sourceOpt,"source");
aAttrib.add(elementType,"elementType");
aAttrib.put(cur);
RealType rcut(myGrid->rmax());
map<string,BasisSetType*>::iterator it(myBasisSet.find(elementType));
if(it == myBasisSet.end()) {
BasisSetType* newBasis=new BasisSetType;
cur=cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "parameter") {
//BasisType* a=new BasisType(1.0,rcut);
WMFunctor<RealType>* a = new WMFunctor<RealType>(1.0,rcut);
a->put(cur);
newBasis->push_back(a);
}
cur=cur->next;
}
//add a new BasisSet
myBasisSet[elementType]=newBasis;
}
}
bool singleRPAJastrowBuilder::put(xmlNodePtr cur, int addOrbital)
{
MyName="Jep";
string rpafunc="RPA";
OhmmsAttributeSet a;
a.add(MyName,"name");
a.add(rpafunc,"function");
a.put(cur);
ParameterSet params;
RealType Rs(-1.0);
RealType Kc(-1.0);
params.add(Rs,"rs","double");
params.add(Kc,"kc","double");
params.put(cur);
if(Rs<0) {
Rs=tlen;
}
if(Kc<0){
Kc = 1e-6 ;
};
if (rpafunc=="RPA"){
myHandler= new LRRPAHandlerTemp<EPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p RPA"<<endl;
}
else if (rpafunc=="dRPA") {
myHandler= new LRRPAHandlerTemp<derivEPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p derivRPA"<<endl;
}
myHandler->Breakup(targetPtcl,Rs);
// app_log() << " Maximum K shell " << myHandler->MaxKshell << endl;
// app_log() << " Number of k vectors " << myHandler->Fk.size() << endl;
//Add short range part
Rcut = myHandler->get_rc()-0.1;
GridType* myGrid = new GridType;
int npts=static_cast<int>(Rcut/0.01)+1;
myGrid->set(0,Rcut,npts);
//create the numerical functor
nfunc = new FuncType;
SRA = new ShortRangePartAdapter<RealType>(myHandler);
SRA->setRmax(Rcut);
nfunc->initialize(SRA, myGrid);
J1s = new JneType (*sourcePtcl,targetPtcl);
for(int ig=0; ig<ng; ig++) {
J1s->addFunc(ig,nfunc);
}
app_log()<<" Only Short range part of E-I RPA is implemented"<<endl;
if (addOrbital) targetPsi.addOrbital(J1s,MyName);
return true;
}
/** process xml node for CPP
* @param cur xmlnode containing element+
*
* element/@name is used to find the index of the element of the
* IonConfig::SpeciesSet. The size of InpCPP is the number of species.
* The size of Centers is the number of ions.
*/
bool LocalCorePolPotential::put(xmlNodePtr cur)
{
bool success(true);
if(cur!= NULL)//input is provided
{
string ename;
cur= cur->children;
while(cur != NULL){
string cname((const char*)cur->name);
if(cname == "element")
{
string species_name;
OhmmsAttributeSet att;
att.add(species_name,"name");
att.put(cur);
if(species_name.size())
{
int itype = IonConfig.getSpeciesSet().addSpecies(species_name); //(const char*)e_ptr);
if(InpCPP[itype]==0) InpCPP[itype] = new CPP_Param;
app_log() << "CPP parameters for " << IonConfig.getSpeciesSet().speciesName[itype] << endl;
success = InpCPP[itype]->put(cur);
}
}
cur=cur->next;
}
}
for(int iat=0; iat<nCenters; iat++)
Centers[iat]=InpCPP[IonConfig.GroupID[iat]];
return success;
}
int SlaterDetBuilder::putDeterminant(xmlNodePtr cur, int firstIndex) {
string basisName("invalid");
string detname("NONE"), refname("NONE");
OhmmsAttributeSet aAttrib;
aAttrib.add(basisName,basisset_tag);
aAttrib.add(detname,"id");
aAttrib.add(refname,"ref");
aAttrib.put(cur);
xmlNodePtr c_ptr = NULL, o_ptr=NULL;
Det_t* adet=0;
//index of the last SlaterDeterminant
int dIndex=DetSet.size();
if(refname == "NONE") { //create one and use detname
if(detname =="NONE") { //no id is given, assign one
char newname[8];
sprintf(newname,"det%d",dIndex);
detname=newname;
}
}
map<string,SPOSetBasePtr>::iterator lit(SPOSet.find(detname));
SPOSetBasePtr psi;
if(lit == SPOSet.end()) {
#if defined(ENABLE_SMARTPOINTER)
psi.reset(myBasisSetFactory->createSPOSet(cur));
#else
psi = myBasisSetFactory->createSPOSet(cur);
#endif
psi->put(cur);
psi->checkObject();
SPOSet[detname]=psi;
} else {
psi = (*lit).second;
}
if(psi->getOrbitalSetSize()) {
map<string,Det_t*>::iterator dit(DetSet.find(detname));
if(dit == DetSet.end()) {
adet = new Det_t(psi,firstIndex);
adet->set(firstIndex,psi->getOrbitalSetSize());
DetSet[detname]=adet;
} else {
adet = (*dit).second;
}
firstIndex += psi->getOrbitalSetSize();
}
//only if a determinant is not 0
if(adet) SlaterDetSet.back()->add(adet);
return firstIndex;
}
bool JAABuilder::put(xmlNodePtr cur) {
string spinOpt("no");
string typeOpt("Two-Body");
string jastfunction("pade");
OhmmsAttributeSet aAttrib;
aAttrib.add(spinOpt,"spin");
aAttrib.add(typeOpt,"type");
aAttrib.add(jastfunction,"function");
aAttrib.put(cur);
IgnoreSpin=(spinOpt=="no");
bool success=false;
//if(jastfunction == "pade") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// PadeJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//} else
if(jastfunction == "short") {
app_log() << " Modified Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
//ModPadeFunctor<RealType> *dummy = 0;
success = createJAA<ModPadeFunctor<RealType> >(cur,jastfunction);
}else if(jastfunction == "modMcMillan")
{
app_log() << " Modified McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<ModMcMillanJ2Functor<RealType> >(cur,jastfunction);
}else if(jastfunction == "McMillan")
{
app_log() << " McMillan Jastrow (LONG RANGE!) function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<McMillanJ2Functor<RealType> >(cur,jastfunction);
}else if(jastfunction == "Gaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<GaussianFunctor<RealType> >(cur,jastfunction);
} else if(jastfunction == "shiftedGaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<TruncatedShiftedGaussianFunctor<RealType> >(cur,jastfunction);
}
//} else if(jastfunction == "rpa") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// RPAJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//}
return success;
}
bool MPC::put(xmlNodePtr cur)
{
Ecut = -1.0;
OhmmsAttributeSet attribs;
attribs.add (Ecut, "cutoff");
attribs.put (cur);
if (Ecut < 0.0)
{
Ecut = 30.0;
app_log() << " MPC cutoff not found. Set using \"cutoff\" attribute.\n"
<< " Setting to default value of " << Ecut << endl;
}
return true;
}
bool WaveFunctionFactory::addFermionTerm(xmlNodePtr cur) {
ReportEngine PRE(ClassName,"addFermionTerm");
OrbitalBuilderBase* detbuilder=0;
string orbtype("MolecularOrbital");
string nuclei("i");
OhmmsAttributeSet oAttrib;
oAttrib.add(orbtype,"type");
oAttrib.add(nuclei,"source");
oAttrib.put(cur);
//app_log() << "\n Slater determinant terms using " << orbtype << endl;
#if defined(QMC_COMPLEX)
if(orbtype == "electron-gas")
{
detbuilder = new ElectronGasComplexOrbitalBuilder(*targetPtcl,*targetPsi);
}
#else
if(orbtype == "electron-gas")
{
detbuilder = new ElectronGasOrbitalBuilder(*targetPtcl,*targetPsi);
}
#endif
else if(orbtype == "PWBasis" || orbtype == "PW" || orbtype == "pw")
{
detbuilder = new PWOrbitalBuilder(*targetPtcl,*targetPsi);
}
//else if(orbtype == "MolecularOrbital")
//{
// detbuilder = new MolecularOrbitalBuilder(*targetPtcl,*targetPsi,ptclPool);
//}
else
{
detbuilder = new SlaterDetBuilder(*targetPtcl,*targetPsi,ptclPool);
}
if(detbuilder)
{ //valid determinant set
detbuilder->setReportLevel(ReportLevel);
detbuilder->put(cur);
addNode(detbuilder,cur);
return true;
} else {
return false;
}
}
bool eeI_JastrowBuilder::putkids (xmlNodePtr kids, J3type &J3)
{
SpeciesSet &iSet = sourcePtcl->getSpeciesSet();
SpeciesSet &eSet = targetPtcl.getSpeciesSet();
int numiSpecies = iSet.getTotalNum();
bool success=false;
while (kids != NULL) {
std::string kidsname = (char*)kids->name;
if (kidsname == "correlation") {
RealType ee_cusp=0.0;
RealType eI_cusp=0.0;
string iSpecies, eSpecies1("u"), eSpecies2("u");
OhmmsAttributeSet rAttrib;
rAttrib.add(iSpecies,"ispecies");
rAttrib.add(eSpecies1,"especies1");
rAttrib.add(eSpecies2,"especies2");
rAttrib.add(ee_cusp,"ecusp");
rAttrib.add(eI_cusp,"icusp");
rAttrib.put(kids);
typedef typename J3type::FuncType FT;
FT *functor = new FT(ee_cusp, eI_cusp);
functor->iSpecies = iSpecies;
functor->eSpecies1 = eSpecies1;
functor->eSpecies2 = eSpecies2;
int iNum = iSet.findSpecies (iSpecies);
int eNum1 = eSet.findSpecies (eSpecies1);
int eNum2 = eSet.findSpecies (eSpecies2);
functor->put (kids);
if (functor->cutoff_radius < 1.0e-6) {
app_log() << " eeI functor rcut is currently zero.\n"
<< " Setting to Wigner-Seitz radius = "
<< sourcePtcl->Lattice.WignerSeitzRadius << endl;
functor->cutoff_radius = sourcePtcl->Lattice.WignerSeitzRadius;
functor->reset();
}
strstream aname;
aname << iSpecies << "_" << eSpecies1 << "_" << eSpecies2;
J3.addFunc(aname.str(), iNum, eNum1, eNum2, functor);
}
kids = kids->next;
}
targetPsi.addOrbital(&J3,"eeI");
J3.setOptimizable(true);
return true;
}
/** process xml node for each element
* @param cur xmlnode <element name="string" alpha="double" rb="double"/>
*/
bool LocalCorePolPotential::CPP_Param::put(xmlNodePtr cur)
{
OhmmsAttributeSet att;
att.add(alpha,"alpha");
att.add(r_b,"rb");
att.put(cur);
//const xmlChar* a_ptr = xmlGetProp(cur,(const xmlChar *)"alpha");
//const xmlChar* b_ptr = xmlGetProp(cur,(const xmlChar *)"rb");
//if(a_ptr) alpha = atof((const char*)a_ptr);
//if(b_ptr) r_b = atof((const char*)b_ptr);
C = -0.5*alpha;
one_over_rr = 1.0/r_b/r_b;
app_log() << "\talpha = " << alpha << " rb = " << r_b <<endl;
return true;
}
OrbitalBase* WMConstraints::createOneBody(ParticleSet& target, ParticleSet& source) {
vector<InFuncType*> jnSet;
jnSet.resize(source.getSpeciesSet().getTotalNum(),0);
xmlNodePtr cur=myNode->children;
bool noOneBody=true;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "basisGroup") {
addBasisGroup(cur);
} else if(cname =="correlation") {
string speciesA("e");
string speciesB("e");
OhmmsAttributeSet aAttrib;
aAttrib.add(speciesA,"speciesA");
aAttrib.add(speciesB,"speciesB");
aAttrib.put(cur);
if(speciesA != speciesB) {
map<string,BasisSetType*>::iterator it(myBasisSet.find(speciesA));
if(it == myBasisSet.end()) {
app_error() << " WMBasisSet for " << speciesA << " does not exist." << endl;
continue;
}
app_log() << " Creating a correlation function = " << speciesA << "-" << speciesB << endl;
int gid=source.getSpeciesSet().addSpecies(speciesA);
jnSet[gid] = createCorrelation(cur,(*it).second);
noOneBody=false;
}
}
cur=cur->next;
}
if(noOneBody) return 0;
typedef OneBodyJastrow<FuncType> JneType;
JneType* jne=new JneType(source,target);
for(int ig=0; ig<jnSet.size(); ig++) {
if(jnSet[ig]) {
FuncType* nfunc= new FuncType(jnSet[ig],myGrid);
jne->addFunc(ig,nfunc);
FuncList.push_back(nfunc);
InFuncList.push_back(jnSet[ig]);
}
}
return jne;
}
bool JastrowBuilder::put(xmlNodePtr cur) {
myNode=cur;
resetOptions();
OhmmsAttributeSet oAttrib;
oAttrib.add(typeOpt,"type");
oAttrib.add(nameOpt,"name");
oAttrib.add(funcOpt,"function");
oAttrib.add(transformOpt,"transform");
oAttrib.add(sourceOpt,"source");
oAttrib.add(spinOpt,"spin");
oAttrib.put(cur);
if(nameOpt[0] == '0')
{
app_warning() << " JastrowBuilder::put does not have name "<< endl;
return false;
}
if(typeOpt.find("One") < typeOpt.size())
return addOneBody(cur);
if(typeOpt.find("Two") < typeOpt.size())
return addTwoBody(cur);
if(typeOpt.find("Three") < typeOpt.size())
return addThreeBody(cur);
return false;
}
/** process an xml element
* @param cur current xmlNodePtr
* @return true, if successful.
*
* Creating MCWalkerConfiguration for all the ParticleSet
* objects.
*/
bool ParticleSetPool::put(xmlNodePtr cur)
{
ReportEngine PRE("ParticleSetPool","put");
//const ParticleSet::ParticleLayout_t* sc=DistanceTable::getSimulationCell();
//ParticleSet::ParticleLayout_t* sc=0;
string id("e"), role("none");
OhmmsAttributeSet pAttrib;
pAttrib.add(id,"id"); pAttrib.add(id,"name");
pAttrib.add(role,"role");
pAttrib.put(cur);
//backward compatibility
if(id == "e" && role=="none") role="MC";
ParticleSet* pTemp = getParticleSet(id);
if(pTemp == 0)
{
app_log() << " Creating " << id << " particleset" << endl;
pTemp = new MCWalkerConfiguration;
//if(role == "MC")
// pTemp = new MCWalkerConfiguration;
//else
// pTemp = new ParticleSet;
if(SimulationCell)
{
app_log() << " Initializing the lattice of " << id << " by the global supercell" << endl;
pTemp->Lattice.copy(*SimulationCell);
}
myPool[id] = pTemp;
XMLParticleParser pread(*pTemp,TileMatrix);
bool success = pread.put(cur);
pTemp->setName(id);
app_log() << pTemp->getName() <<endl;
return success;
} else {
app_warning() << "particleset " << id << " is already created. Ignore this" << endl;
}
return true;
}
bool ParticleSetPool::putLattice(xmlNodePtr cur)
{
ReportEngine PRE("ParticleSetPool","putLattice");
OhmmsAttributeSet pAttrib;
pAttrib.add(TileMatrix,"tilematrix");
pAttrib.put(cur);
if(SimulationCell==0)
{
app_log() << " Create Global SuperCell " << endl;
SimulationCell = new ParticleSet::ParticleLayout_t;
}
else
{
app_log() << " Overwrite Global SuperCell " << endl;
}
LatticeParser a(*SimulationCell);
bool success=a.put(cur);
SimulationCell->print(app_log());
return success;
}
/** This should be moved to branch engine */
bool EstimatorManager::put(MCWalkerConfiguration& W, QMCHamiltonian& H, xmlNodePtr cur)
{
vector<string> extra;
cur = cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "estimator")
{
string est_name(MainEstimatorName);
string use_hdf5("yes");
OhmmsAttributeSet hAttrib;
hAttrib.add(est_name, "name");
hAttrib.add(use_hdf5, "hdf5");
hAttrib.put(cur);
if( (est_name == MainEstimatorName) || (est_name=="elocal") )
{
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,use_hdf5=="yes"),MainEstimatorName);
}
else
extra.push_back(est_name);
}
cur = cur->next;
}
if(Estimators.empty())
{
app_log() << " Adding a default LocalEnergyEstimator for the MainEstimator " << endl;
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,true),MainEstimatorName);
}
//Collectables is special and should not be added to Estimators
if(Collectables == 0 && H.sizeOfCollectables())
{
app_log() << " Using CollectablesEstimator for collectables, e.g. sk, gofr, density " << endl;
Collectables=new CollectablesEstimator(H);
}
return true;
}
bool HDFWalkerInputManager::put(xmlNodePtr cur)
{
//reference revision number
HDFVersion start_version(0,4);
//current node
int pid=myComm->rank();
string froot("0"), cfile("0");
//string target("e"), collect("no");
int anode=-1, nblocks=1, nprocs=1;
HDFVersion in_version(0,1); //set to be old version
OhmmsAttributeSet pAttrib;
pAttrib.add(cfile,"href");
pAttrib.add(cfile,"file");
pAttrib.add(froot,"fileroot");
pAttrib.add(anode,"node");
pAttrib.add(nprocs,"nprocs");
//pAttrib.add(collect,"collected");
pAttrib.add(in_version,"version");
pAttrib.put(cur);
bool success=false;
if(in_version>=start_version)
{
HDFWalkerInput_0_4 win(targetW,myComm,in_version);
success= win.put(cur);
cfile=win.FileName;
}
else
{
//missing version or old file
if(froot[0] != '0')//use nprocs
{
anode=pid;
if(nprocs==1)
cfile=froot;
else
{
char *h5name=new char[froot.size()+10];
sprintf(h5name,"%s.p%03d",froot.c_str(),pid);
cfile=h5name;
delete [] h5name;
}
}
int pid_target= (anode<0)? pid:anode;
if(pid_target == pid && cfile[0] != '0')
{
HDFWalkerInput_0_0 win(targetW,cfile);
success= win.put(cur);
}
}
if(success)
CurrentFileRoot = cfile;
return success;
}
void ECPotentialBuilder::useXmlFormat(xmlNodePtr cur) {
cur=cur->children;
while(cur != NULL) {
string cname((const char*)cur->name);
if(cname == "pseudo") {
string href("none");
string ionName("none");
string format("xml");
//RealType rc(2.0);//use 2 Bohr
OhmmsAttributeSet hAttrib;
hAttrib.add(href,"href");
hAttrib.add(ionName,"elementType"); hAttrib.add(ionName,"symbol");
hAttrib.add(format,"format");
//hAttrib.add(rc,"cutoff");
hAttrib.put(cur);
int speciesIndex=IonConfig.getSpeciesSet().findSpecies(ionName);
if(speciesIndex < IonConfig.getSpeciesSet().getTotalNum()) {
app_log() << endl << " Adding pseudopotential for " << ionName << endl;
ECPComponentBuilder ecp(ionName);
bool success=false;
if(format == "xml") {
if(href == "none") {
success=ecp.put(cur);
} else {
success=ecp.parse(href,cur);
}
}
else if(format == "casino")
{
//success=ecp.parseCasino(href,rc);
success=ecp.parseCasino(href,cur);
}
if(success) {
#if !defined(HAVE_MPI)
ecp.printECPTable();
#endif
if(ecp.pp_loc) {
localPot[speciesIndex]=ecp.pp_loc;
localZeff[speciesIndex]=ecp.Zeff;
hasLocalPot=true;
}
if(ecp.pp_nonloc) {
nonLocalPot[speciesIndex]=ecp.pp_nonloc;
hasNonLocalPot=true;
}
}
} else {
app_error() << " Ion species " << ionName << " is not found." << endl;
}
}
cur=cur->next;
}
}
void PolyConstraints::addSingleBasisPerSpecies(xmlNodePtr cur)
{
RealType rcut=10.0;
int npts=101;
RealType step=-1.0;
if(myGrid) {
rcut=myGrid->rmax();
npts = myGrid->size();
}
OhmmsAttributeSet gAttrib;
gAttrib.add(rcut,"rf");
BasisGroupType* curBG=0;
cur=cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
string elementType("e");
OhmmsAttributeSet aAttrib;
aAttrib.add(elementType,"elementType");
aAttrib.put(cur);
if(cname == "atomicBasisSet")
{
xmlNodePtr cur1=cur->children;
while(cur1 != NULL)
{
string cname1((const char*)(cur1->name));
if(cname1 == "basisGroup")
{
createBasisGroup(cur1,elementType,rcut);
}
else if(cname1 == "grid")
{
gAttrib.put(cur1);
}
cur1=cur1->next;
}
}
else if(cname == "basisGroup")
{
createBasisGroup(cur,elementType,rcut);
}
else if(cname == "grid")
gAttrib.put(cur);
cur=cur->next;
}
}
/** main functio to optimize multiple contracted S orbitals
*/
void GTO2Slater::optimize() {
//construct one-dim grid
double ri = 1e-5;
double rf = 10.0;
int npts = 101;
string gridType("log");
if(gridPtr) {
OhmmsAttributeSet radAttrib;
radAttrib.add(gridType,"type");
radAttrib.add(npts,"npts");
radAttrib.add(ri,"ri"); radAttrib.add(rf,"rf");
radAttrib.put(gridPtr);
}
myGrid.set(ri,rf,npts);
//create a numerical grid funtor
typedef OneDimCubicSpline<double> RadialOrbitalType;
RadialOrbitalType radorb(&myGrid);
int L= 0;
//Loop over all the constracted S orbitals
map<string,xmlNodePtr>::iterator it(sPtr.begin()),it_end(sPtr.end());
while(it != it_end) {
//create contracted gaussian
GTOType gset(L,Normalized);
//read the radfunc's of basisGroup
gset.putBasisGroup((*it).second);
//convert to a radial functor
Transform2GridFunctor<GTOType,RadialOrbitalType> transform(gset, radorb);
transform.generate(myGrid.rmin(),myGrid.rmax(),myGrid.size());
//optimize it with the radial functor
Any2Slater gto2slater(radorb);
gto2slater.optimize();
++it;
}
sPtr.clear();
}
bool HamiltonianPool::put(xmlNodePtr cur)
{
ReportEngine PRE("HamiltonianPool","put");
string id("h0"), target("e"),role("extra");
OhmmsAttributeSet hAttrib;
hAttrib.add(id,"id"); hAttrib.add(id,"name");
hAttrib.add(role,"role");
hAttrib.add(target,"target");
hAttrib.put(cur);
ParticleSet* qp=ptclPool->getParticleSet(target);
if(qp == 0)
{//never a good thing
PRE.error("No target particle "+ target+ " exists.");
return false;
}
bool set2Primary=false;
//first Hamiltonian is set to the primary Hamiltonian
if(myPool.empty() || role == "primary" ) set2Primary=true;
HamiltonianFactory *curH=0;
PoolType::iterator hit(myPool.find(id));
if(hit == myPool.end())
{
curH= new HamiltonianFactory(qp, ptclPool->getPool(), psiPool->getPool(),myComm);
curH->setName(id);
myPool[id]=curH;
}
else
curH=(*hit).second;
bool success= curH->put(cur);
if(set2Primary) primaryH=curH->targetH;
return success;
}
bool GTO2Slater::put(xmlNodePtr cur) {
cur = cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "grid")
gridPtr = cur;
else if(cname == "basisGroup") {
string rid("invalid");
string rtype("Gaussian");
string norm("no");
int l=0;
OhmmsAttributeSet inAttrib;
inAttrib.add(rid,"rid");
inAttrib.add(l,"l");
inAttrib.add(rtype,"type");
inAttrib.add(norm,"normalized");
inAttrib.put(cur);
if(rtype == "Gaussian" && l == 0) { //pick only S
//if Ngto==1, don't do it
if(norm == "yes")
Normalized=true;
else
Normalized=false;
map<string,xmlNodePtr>::iterator it(sPtr.find(rid));
if(it == sPtr.end()) {
sPtr[rid]=cur;
}
}
}
cur=cur->next;
}
if(sPtr.empty())
return false;
return
true;
}
bool TwoBodyJastrowBuilder::put(xmlNodePtr cur) {
string functionOpt("pade");
string transformOpt("no");
string sourceOpt("9NONE");
string spinOpt("yes");
OhmmsAttributeSet oAttrib;
oAttrib.add(functionOpt,"function");
oAttrib.add(transformOpt,"transform");
oAttrib.add(sourceOpt,"source");
oAttrib.add(spinOpt,"spin");
oAttrib.put(cur);
IgnoreSpin = (spinOpt == "no");
if(sourceOpt[0] != '9') {
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it != ptclPool.end()) {
sourcePtcl=(*pa_it).second;
}
}
bool success=false;
OrbitalConstraintsBase* control=0;
//@todo automatically set it to yes with PBC
bool useSpline= (transformOpt == "yes");
app_log() << " TwoBodyJastrowBuilder for " << functionOpt << endl;
if(functionOpt == "pade") {
//control = new PadeConstraints(IgnoreSpin);
//Transform is ignored. Cutoff function is not too good
if(useSpline) {
control = new PadeOnGridConstraints(IgnoreSpin);
} else {
control = new PadeConstraints(IgnoreSpin);
}
} else if(functionOpt == "scaledpade") {
control = new ScaledPadeConstraints(IgnoreSpin);
} else if(functionOpt == "rpa") {
if(useSpline) {
control = new RPAPBCConstraints(IgnoreSpin);
} else {
control = new RPAConstraints(IgnoreSpin);
}
} else if(functionOpt == "WM") {
control = new WMConstraints(IgnoreSpin);
}
if(control==0) { //try generic JAABuilder and NJAABuilder
OrbitalBuilderBase* jbuilder=0;
if(useSpline) {
jbuilder = new NJAABuilder(targetPtcl,targetPsi);
} else {
jbuilder = new JAABuilder(targetPtcl,targetPsi);
}
return jbuilder->put(cur);
}
success=control->put(cur);
if(!control->put(cur)) {
delete control;
return false;
}
ComboOrbital* jcombo=new ComboOrbital(control);
control->addTwoBodyPart(targetPtcl, jcombo);
if(sourcePtcl) { // add one-body term using Zeff and e-e B
OrbitalBase* j1=control->createOneBody(targetPtcl,*sourcePtcl);
if(j1) jcombo->Psi.push_back(j1);
}
control->addOptimizables(targetPsi.VarList);
targetPsi.addOrbital(jcombo);
return success;
}
bool ElectronGasOrbitalBuilder::put(xmlNodePtr cur){
int nc=0;
PosType twist(0.0);
OhmmsAttributeSet aAttrib;
aAttrib.add(nc,"shell");
aAttrib.add(twist,"twist");
aAttrib.put(cur);
typedef DiracDeterminant<RealEGOSet> Det_t;
typedef SlaterDeterminant<RealEGOSet> SlaterDeterminant_t;
int nat=targetPtcl.getTotalNum();
int nup=nat/2;
HEGGrid<RealType,OHMMS_DIM> egGrid(targetPtcl.Lattice);
if(nc == 0) nc = egGrid.getShellIndex(nup);
if(nc<0)
{
app_error() << " HEG Invalid Shell." << endl;
APP_ABORT("ElectronGasOrbitalBuilder::put");
}
if(nup!=egGrid.getNumberOfKpoints(nc))
{
app_error() << " The number of particles does not match to the shell." << endl;
app_error() << " Suggested values for the number of particles " << endl;
app_error() << " " << 2*egGrid.getNumberOfKpoints(nc) << " for shell "<< nc << endl;
app_error() << " " << 2*egGrid.getNumberOfKpoints(nc-1) << " for shell "<< nc-1 << endl;
APP_ABORT("ElectronGasOrbitalBuilder::put");
return false;
}
int nkpts=(nup-1)/2;
//create a E(lectron)G(as)O(rbital)Set
egGrid.createGrid(nc,nkpts);
RealEGOSet* psi=new RealEGOSet(egGrid.kpt,egGrid.mk2);
//create up determinant
Det_t *updet = new Det_t(psi,0);
updet->set(0,nup);
//create down determinant
Det_t *downdet = new Det_t(psi,nup);
downdet->set(nup,nup);
//create a Slater determinant
SlaterDeterminant_t *sdet = new SlaterDeterminant_t;
sdet->add(updet);
sdet->add(downdet);
//add a DummyBasisSet
sdet->setBasisSet(new DummyBasisSet);
//add Slater determinant to targetPsi
targetPsi.addOrbital(sdet,"SlaterDet");
return true;
}
bool ThreeBodyGeminal::put(xmlNodePtr cur)
{
//BasisSize = GeminalBasis->TotalBasis;
BasisSize = GeminalBasis->getBasisSetSize();
app_log() << " The number of Geminal functions "
<<"for Three-body Jastrow " << BasisSize << endl;
app_log() << " The number of particles " << NumPtcls << endl;
Lambda.resize(BasisSize,BasisSize);
//disable lambda's so that element-by-element input can be handled
FreeLambda.resize(BasisSize*(BasisSize+1)/2);
FreeLambda=false;
//zero is default
Lambda=0.0;
//for(int ib=0; ib<BasisSize; ib++) Lambda(ib,ib)=NormFac;
//for(int ib=0; ib<BasisSize; ib++)
// for(int jb=ib; jb<BasisSize; ++jb)
// {
// Lambda(ib,jb)=Random();
// if(jb!=ib) Lambda(jb,ib)=Lambda(ib,jb);
// }
if(cur == NULL)
{
FreeLambda=true;
}
else
{
//read from an input nodes
string aname("j3");
string datatype("no");
int sizeIn(0);
IndexOffSet=1;
OhmmsAttributeSet attrib;
attrib.add(aname,"id");
attrib.add(sizeIn,"size");
attrib.add(aname,"name");
attrib.add(datatype,"type");
attrib.add(IndexOffSet,"offset");
attrib.put(cur);
ID_Lambda=aname;
if(datatype.find("rray")<datatype.size())
{
if (sizeIn==Lambda.rows())
{
putContent(Lambda,cur);
}
FreeLambda=true;
//addOptimizables(varlist);
//symmetrize it
//for(int ib=0; ib<BasisSize; ib++) {
// sprintf(coeffname,"%s_%d_%d",aname.c_str(),ib+IndexOffSet,ib+IndexOffSet);
// varlist[coeffname]=Lambda(ib,ib);
// for(int jb=ib+1; jb<BasisSize; jb++) {
// sprintf(coeffname,"%s_%d_%d",aname.c_str(),ib+IndexOffSet,jb+IndexOffSet);
// Lambda(jb,ib) = Lambda(ib,jb);
// varlist[coeffname]=Lambda(ib,jb);
// }
//}
}
else
{
xmlNodePtr tcur=cur->xmlChildrenNode;
while(tcur != NULL)
{
if(xmlStrEqual(tcur->name,(const xmlChar*)"lambda"))
{
int iIn=atoi((const char*)(xmlGetProp(tcur,(const xmlChar*)"i")));
int jIn=atoi((const char*)(xmlGetProp(tcur,(const xmlChar*)"j")));
int i=iIn-IndexOffSet;
int j=jIn-IndexOffSet;
double c=atof((const char*)(xmlGetProp(tcur,(const xmlChar*)"c")));
Lambda(i,j)=c;
FreeLambda(i*BasisSize+j)=true;
if(i != j)
Lambda(j,i)=c;
//sprintf(coeffname,"%s_%d_%d",aname.c_str(),iIn,jIn);
//varlist[coeffname]=c;
}
tcur=tcur->next;
}
}
}
//myVars are set
myVars.clear();
char coeffname[16];
int ii=0;
for(int ib=0; ib<BasisSize; ib++)
{
if(FreeLambda(ii++))
{
sprintf(coeffname,"%s_%d_%d",ID_Lambda.c_str(),ib,ib);
myVars.insert(coeffname,Lambda(ib,ib));
}
for(int jb=ib+1; jb<BasisSize; jb++)
{
if(FreeLambda(ii++))
{
sprintf(coeffname,"%s_%d_%d",ID_Lambda.c_str(),ib,jb);
myVars.insert(coeffname,Lambda(ib,jb));
}
}
}
//app_log() << " Lambda Variables " << endl;
//myVars.print(app_log());
//app_log() << endl;
V.resize(NumPtcls,BasisSize);
Y.resize(NumPtcls,BasisSize);
dY.resize(NumPtcls,BasisSize);
d2Y.resize(NumPtcls,BasisSize);
curGrad.resize(NumPtcls);
curLap.resize(NumPtcls);
curVal.resize(NumPtcls);
tGrad.resize(NumPtcls);
tLap.resize(NumPtcls);
curV.resize(BasisSize);
delV.resize(BasisSize);
Uk.resize(NumPtcls);
dUk.resize(NumPtcls,NumPtcls);
d2Uk.resize(NumPtcls,NumPtcls);
//app_log() << " Three-body Geminal coefficients " << endl;
//app_log() << Lambda << endl;
//GeminalBasis->resize(NumPtcls);
return true;
}
/** Create a two-body Jatrow function with a template
*@param cur the current xmlNode
*@param dummy null pointer used to identify FN
*
*The template class JeeType is a functor which handles the
*evaluation of the function value, gradients and laplacians using
*distance tables. This is a specialized builder function for
*spin-dependent Jastrow function,e.g., for electrons, two functions
*are created for uu(dd) and ud(du).
*/
template <class FN> TwoBodyJastrowOrbital<FN>* JAABuilder::createJAA(xmlNodePtr cur, const string& jname)
{
string corr_tag("correlation");
int ng = targetPtcl.groups();
int ia=0, ib=0, iab=0;
xmlNodePtr gridPtr=NULL;
cur = cur->children;
const SpeciesSet& species(targetPtcl.getSpeciesSet());
typedef TwoBodyJastrowOrbital<FN> JeeType;
JeeType *J2 = new JeeType(targetPtcl,targetPsi.is_manager());
typedef DiffTwoBodyJastrowOrbital<FN> dJ2Type;
dJ2Type *dJ2 = new dJ2Type(targetPtcl);
RealType rc=targetPtcl.Lattice.WignerSeitzRadius;
int pairs=0;
while (cur != NULL)
{
string cname((const char*)(cur->name));
if (cname == corr_tag)
{
string spA("u");
string spB("u");
OhmmsAttributeSet rAttrib;
rAttrib.add(spA, "speciesA");
rAttrib.add(spA, "species1");
rAttrib.add(spB, "speciesB");
rAttrib.add(spB, "species2");
rAttrib.put(cur);
if (spA==targetPsi.getName()) //could have used the particle name
{
spA=species.speciesName[0];
spB=species.speciesName[0];
}
int ia = species.findSpecies(spA);
int ib = species.findSpecies(spB);
if (ia==species.size() || ia == species.size())
{
APP_ABORT("JAABuilder::createJAA is trying to use invalid species");
}
string pairID=spA+spB;
FN *j= new FN;
j->cutoff_radius=rc;
j->put(cur);
J2->addFunc(pairID,ia,ib,j);
dJ2->addFunc(pairID,ia,ib,j);
++pairs;
}
cur = cur->next;
} // while cur
if (pairs)
{
J2->dPsi=dJ2;
string j2name="J2_"+jname;
targetPsi.addOrbital(J2,j2name);
return J2;
}
else
{//clean up and delete the twobody orbitals
APP_ABORT("JAABuilder::put Failed to create Two-Body with "+jname);
return 0;
}
}
bool JAABuilder::put(xmlNodePtr cur)
{
string spinOpt("no");
string typeOpt("Two-Body");
string jastfunction("pade");
OhmmsAttributeSet aAttrib;
aAttrib.add(spinOpt,"spin");
aAttrib.add(typeOpt,"type");
aAttrib.add(jastfunction,"function");
aAttrib.put(cur);
IgnoreSpin=(spinOpt=="no");
OrbitalBase* newJ = 0;
//if(jastfunction == "pade") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// PadeJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//} else
if (jastfunction == "short")
{
app_log() << " Modified Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
//ModPadeFunctor<RealType> *dummy = 0;
newJ = createJAA<ModPadeFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "modmcmillan")
{
app_log() << " Modified McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<ModMcMillanJ2Functor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "combomcmillan")
{
app_log() << " Combo McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<comboMcMillanJ2Functor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "mcmillan")
{
app_log() << " McMillan (LONG RANGE!) Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
SpeciesSet& species(targetPtcl.getSpeciesSet());
TwoBodyJastrowOrbital<McMillanJ2Functor<RealType> >* a = createJAA<McMillanJ2Functor<RealType> >(cur,jastfunction);
species(species.addAttribute("J2_A"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->A;
species(species.addAttribute("J2_B"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->B;
newJ = a;
}
else if (jastfunction == "mcmillanj2g")
{
app_log() << " McMillan Two-Body Jastrow Function (Gaussian for r < 2.5) = " << jastfunction << endl;
IgnoreSpin=true;
SpeciesSet& species(targetPtcl.getSpeciesSet());
TwoBodyJastrowOrbital<McMillanJ2GFunctor<RealType> >* a = createJAA<McMillanJ2GFunctor<RealType> >(cur,jastfunction);
species(species.addAttribute("J2_A"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->A;
species(species.addAttribute("J2_B"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->B;
newJ = a;
}
else if (jastfunction == "gaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<GaussianFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "shiftedgaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<TruncatedShiftedGaussianFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "padetwo2ndorderfunctor")
{
app_log() << " PadeTwo2ndOrderFunctor Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
//IgnoreSpin=true;
newJ = createJAA<PadeTwo2ndOrderFunctor<RealType> >(cur,jastfunction);
}
//} else if(jastfunction == "rpa") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// RPAJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//}
return (newJ != 0);
}
bool TrialDMCCorrection::putSpecial(xmlNodePtr cur, QMCHamiltonian& h, ParticleSet& P )
{
FirstHamiltonian = h.startIndex();
nObservables=0;
nValues=0;
resum=100000;
int blockSeries(0);
int blockFreq(0);
OhmmsAttributeSet attrib;
attrib.add(resum,"resum");
attrib.add(blockSeries,"max");
attrib.add(blockFreq,"frequency");
attrib.put(cur);
// app_log()<<" Forward walking block size is "<< blockT<<"*Tau"<<endl;
// P.phLength=0;
bool FIRST=true;
CountIndex = P.addPropertyHistory(1);
P.PropertyHistory[CountIndex][0]=0;
xmlNodePtr tcur = cur->children;
while(tcur != NULL) {
string cname((const char*)tcur->name);
// app_log()<<cname<<endl;
if(cname == "Observable")
{
string tagName("none");
int Hindex(-100);
// int blockSeries(0);
// int blockFreq(0);
OhmmsAttributeSet Tattrib;
Tattrib.add(tagName,"name");
// Tattrib.add(blockSeries,"max");
// Tattrib.add(blockFreq,"frequency");
Tattrib.put(tcur);
int numProps = P.PropertyList.Names.size();
// Hindex = P.PropertyList.add(tagName);
Hindex = h.getObservable(tagName)+NUMPROPERTIES;
if(tagName=="LocalPotential") {
Hindex=LOCALPOTENTIAL ;
tagName="LocPot";
} else if (Hindex==(NUMPROPERTIES-1)){
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
exit(-1);
}
/*
if ((Hindex==-100)){
app_log()<<" Hamiltonian Element "<<tagName<<" does not exist!! "<<Hindex<<endl;
assert(Hindex>=0);
}*/
Names.push_back(tagName);
Hindices.push_back( Hindex);
app_log()<<" Hamiltonian Element "<<tagName<<" was found at "<< Hindex<<endl;
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
// summed values.
P.addPropertyHistory(numT);
// number of times accumulated. For resum
Pindices.push_back(pindx);
// app_log()<<"pindex "<<pindx<<endl;
}
tcur = tcur->next;
}
app_log()<<"Total number of observables calculated:"<<nObservables<<endl;
app_log()<<"Total number of values calculated:"<<nValues<<endl;
Values.resize(nValues,0.0);
EValues.resize(nValues,0.0);
FWValues.resize(nValues,0.0);
return true;
}
GridMolecularOrbitals::BasisSetType*
GridMolecularOrbitals::addBasisSet(xmlNodePtr cur)
{
if(!BasisSet)
BasisSet = new BasisSetType(IonSys.getSpeciesSet().getTotalNum());
QuantumNumberType nlms;
string rnl;
//current number of centers
int ncenters = CenterID.size();
int activeCenter;
int gridmode = -1;
bool addsignforM = false;
string sph("default"), Morder("gaussian");
//go thru the tree
cur = cur->xmlChildrenNode;
map<string,RGFBuilderBase*> rbuilderlist;
while(cur!=NULL)
{
string cname((const char*)(cur->name));
if(cname == basis_tag || cname == "atomicBasisSet")
{
int expandlm = GAUSSIAN_EXPAND;
string abasis("invalid"), btype("Numerical");
//Register valid attributes attributes
OhmmsAttributeSet aAttrib;
aAttrib.add(abasis,"elementType");
aAttrib.add(abasis,"species");
aAttrib.add(btype,"type");
aAttrib.add(sph,"angular");
aAttrib.add(addsignforM,"expM");
aAttrib.add(Morder,"expandYlm");
aAttrib.put(cur);
if(abasis == "invalid")
continue;
if(sph == "spherical")
addsignforM=1; //include (-1)^m
if(Morder == "gaussian")
{
expandlm = GAUSSIAN_EXPAND;
}
else
if(Morder == "natural")
{
expandlm = NATURAL_EXPAND;
}
else
if(Morder == "no")
{
expandlm = DONOT_EXPAND;
}
if(addsignforM)
LOGMSG("Spherical Harmonics contain (-1)^m factor")
else
LOGMSG("Spherical Harmonics DO NOT contain (-1)^m factor")
//search the species name
map<string,int>::iterator it = CenterID.find(abasis);
if(it == CenterID.end())
//add the name to the map CenterID
{
if(btype == "Numerical" || btype == "NG" || btype == "HFNG")
{
rbuilder = new NumericalRGFBuilder(cur);
}
else
{
rbuilder = new Any2GridBuilder(cur);
}
//CenterID[abasis] = activeCenter = ncenters++;
CenterID[abasis]=activeCenter=IonSys.getSpeciesSet().findSpecies(abasis);
int Lmax(0); //maxmimum angular momentum of this center
int num(0);//the number of localized basis functions of this center
//process the basic property: maximun angular momentum, the number of basis functions to be added
vector<xmlNodePtr> radGroup;
xmlNodePtr cur1 = cur->xmlChildrenNode;
xmlNodePtr gptr=0;
while(cur1 != NULL)
{
string cname1((const char*)(cur1->name));
if(cname1 == basisfunc_tag || cname1 == "basisGroup")
{
radGroup.push_back(cur1);
int l=atoi((const char*)(xmlGetProp(cur1, (const xmlChar *)"l")));
Lmax = max(Lmax,l);
//expect that only Rnl is given
if(expandlm)
num += 2*l+1;
else
num++;
}
else
if(cname1 == "grid")
{
gptr = cur1;
}
cur1 = cur1->next;
}
XMLReport("Adding a center " << abasis << " centerid "<< CenterID[abasis])
XMLReport("Maximum angular momentum = " << Lmax)
XMLReport("Number of centered orbitals = " << num)
//create a new set of atomic orbitals sharing a center with (Lmax, num)
//if(addsignforM) the basis function has (-1)^m sqrt(2)Re(Ylm)
CenteredOrbitalType* aos = new CenteredOrbitalType(Lmax,addsignforM);
aos->LM.resize(num);
aos->NL.resize(num);
//Now, add distinct Radial Orbitals and (l,m) channels
num=0;
rbuilder->setOrbitalSet(aos,abasis); //assign radial orbitals for the new center
rbuilder->addGrid(gptr); //assign a radial grid for the new center
vector<xmlNodePtr>::iterator it(radGroup.begin());
vector<xmlNodePtr>::iterator it_end(radGroup.end());
while(it != it_end)
{
cur1 = (*it);
xmlAttrPtr att = cur1->properties;
while(att != NULL)
{
string aname((const char*)(att->name));
if(aname == "rid" || aname == "id")
//accept id/rid
{
rnl = (const char*)(att->children->content);
}
else
{
map<string,int>::iterator iit = nlms_id.find(aname);
if(iit != nlms_id.end())
//valid for n,l,m,s
{
nlms[(*iit).second] = atoi((const char*)(att->children->content));
}
}
att = att->next;
}
XMLReport("\n(n,l,m,s) " << nlms[0] << " " << nlms[1] << " " << nlms[2] << " " << nlms[3])
//add Ylm channels
num = expandYlm(rnl,nlms,num,aos,cur1,expandlm);
++it;
}
//add the new atomic basis to the basis set
BasisSet->add(aos,activeCenter);
#if !defined(HAVE_MPI)
rbuilder->print(abasis,1);
#endif
if(rbuilder)
{
delete rbuilder;
rbuilder=0;
}
}
else
{
WARNMSG("Species " << abasis << " is already initialized. Ignore the input.")
}
}
cur = cur->next;
}
GTOMolecularOrbitals::BasisSetType*
GTOMolecularOrbitals::addBasisSet(xmlNodePtr cur) {
if(!BasisSet)
BasisSet = new BasisSetType(IonSys.getSpeciesSet().getTotalNum());
QuantumNumberType nlms;
string rnl;
//current number of centers
int ncenters = CenterID.size();
int activeCenter;
int gridmode = -1;
bool addsignforM = true;
string sph("spherical"), Morder("gaussian");
//go thru the tree
cur = cur->xmlChildrenNode;
while(cur!=NULL) {
string cname((const char*)(cur->name));
if(cname == basis_tag || cname == "atomicBasisSet") {
int expandlm = GAUSSIAN_EXPAND;
string abasis("invalid"), norm("no");
//Register valid attributes attributes
OhmmsAttributeSet aAttrib;
aAttrib.add(abasis,"elementType"); aAttrib.add(abasis,"species");
aAttrib.add(sph,"angular"); aAttrib.add(addsignforM,"expM");
aAttrib.add(Morder,"expandYlm");
aAttrib.add(norm,"normalized");
aAttrib.put(cur);
if(norm == "yes") Normalized=true;
else Normalized=false;
if(abasis == "invalid") continue;
if(sph == "spherical") addsignforM=true; //include (-1)^m
if(sph == "cartesian") addsignforM=false;
if(Morder == "gaussian") {
expandlm = GAUSSIAN_EXPAND;
} else if(Morder == "natural"){
expandlm = NATURAL_EXPAND;
} else if(Morder == "no") {
expandlm = DONOT_EXPAND;
}
if(addsignforM)
LOGMSG("Spherical Harmonics contain (-1)^m factor")
else
LOGMSG("Spherical Harmonics DO NOT contain (-1)^m factor")
map<string,int>::iterator it = CenterID.find(abasis); //search the species name
if(it == CenterID.end()) {//add the name to the map CenterID
//CenterID[abasis] = activeCenter = ncenters++;
CenterID[abasis]=activeCenter=IonSys.getSpeciesSet().findSpecies(abasis);
int Lmax(0); //maxmimum angular momentum of this center
int num(0);//the number of localized basis functions of this center
//process the basic property: maximun angular momentum, the number of basis functions to be added
vector<xmlNodePtr> radGroup;
xmlNodePtr cur1 = cur->xmlChildrenNode;
xmlNodePtr gptr=0;
while(cur1 != NULL) {
string cname1((const char*)(cur1->name));
if(cname1 == basisfunc_tag || cname1 == "basisGroup") {
radGroup.push_back(cur1);
int l=atoi((const char*)(xmlGetProp(cur1, (const xmlChar *)"l")));
Lmax = max(Lmax,l);
if(expandlm)
num += 2*l+1;
else
num++;
}
cur1 = cur1->next;
}
LOGMSG("Adding a center " << abasis << " centerid "<< CenterID[abasis])
LOGMSG("Maximum angular momentum = " << Lmax)
LOGMSG("Number of centered orbitals = " << num)
//create a new set of atomic orbitals sharing a center with (Lmax, num)
//if(addsignforM) the basis function has (-1)^m sqrt(2)Re(Ylm)
CenteredOrbitalType* aos = new CenteredOrbitalType(Lmax,addsignforM);
aos->LM.resize(num);
aos->NL.resize(num);
//Now, add distinct Radial Orbitals and (l,m) channels
num=0;
vector<xmlNodePtr>::iterator it(radGroup.begin());
vector<xmlNodePtr>::iterator it_end(radGroup.end());
while(it != it_end) {
cur1 = (*it);
xmlAttrPtr att = cur1->properties;
while(att != NULL) {
string aname((const char*)(att->name));
if(aname == "rid" || aname == "id") { //accept id/rid
rnl = (const char*)(att->children->content);
} else {
map<string,int>::iterator iit = nlms_id.find(aname);
if(iit != nlms_id.end()) { //valid for n,l,m,s
nlms[(*iit).second] = atoi((const char*)(att->children->content));
}
}
att = att->next;
}
LOGMSG("\n(n,l,m,s) " << nlms[0] << " " << nlms[1] << " " << nlms[2] << " " << nlms[3])
//add Ylm channels
num = expandYlm(rnl,nlms,num,aos,cur1,expandlm);
++it;
}
LOGMSG("Checking the order of angular momentum ")
std::copy(aos->LM.begin(), aos->LM.end(), ostream_iterator<int>(app_log()," "));
app_log() << endl;
//add the new atomic basis to the basis set
BasisSet->add(aos,activeCenter);
}else {
WARNMSG("Species " << abasis << " is already initialized. Ignore the input.")
}
}
cur = cur->next;
}
bool ForwardWalking::putSpecial(xmlNodePtr cur, QMCHamiltonian& h, ParticleSet& P)
{
FirstHamiltonian = h.startIndex();
nObservables=0;
nValues=0;
blockT=1;
// OhmmsAttributeSet attrib;
// attrib.add(blockT,"blockSize");
// attrib.put(cur);
xmlNodePtr tcur = cur->children;
while(tcur != NULL) {
string cname((const char*)tcur->name);
if(cname == "Observable")
{
string tagName("none");
int Hindex(-100);
int blockSeries(0);
int blockFreq(0);
OhmmsAttributeSet Tattrib;
Tattrib.add(tagName,"name");
Tattrib.add(blockSeries,"max");
Tattrib.add(blockFreq,"frequency");
Tattrib.put(tcur);
if (tagName.find("*")==string::npos)
{
//Single Observable case
int numProps = P.PropertyList.Names.size();
Hindex = h.getObservable(tagName)+NUMPROPERTIES;
if(tagName=="LocalPotential") {
Hindex=LOCALPOTENTIAL ;
tagName="LocPot";
}
else if(tagName=="LocalEnergy") {
Hindex=LOCALENERGY ;
tagName="LocEn";
}
else if (Hindex==(NUMPROPERTIES-1)){
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
exit(-1);
}
Names.push_back(tagName);
Hindices.push_back( Hindex);
app_log()<<" Hamiltonian Element "<<tagName<<" was found at "<< Hindex<<endl;
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
// summed values.
// P.addPropertyHistory(numT);
Pindices.push_back(pindx);
}
else
{
bool FOUNDH(false);
// Multiple observables for this tag
int found=tagName.rfind("*");
tagName.replace (found,1,"");
int numProps = P.PropertyList.Names.size();
for(int j=0;j<h.sizeOfObservables();j++)
{
string Hname = h.getObservableName(j);
if (Hname.find(tagName) != string::npos)
{
// vector<int> Parameters;
// if(blockSeries==0)
// putContent(Parameters,tcur);
// else
// for( int pl=blockFreq;pl<=blockSeries;pl+=blockFreq) Parameters.push_back(pl);
FOUNDH=true;
app_log()<<" Hamiltonian Element "<<Hname<<" was found at "<< j<<endl;
Names.push_back(Hname);
Hindex = j+NUMPROPERTIES;
Hindices.push_back( Hindex);
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
Pindices.push_back(pindx);
}
}
//handle FOUNDH
if (FOUNDH)
{
nObservables+=1;
}
else
{
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
APP_ABORT("ForwardWalking::put");
}
}
}
tcur = tcur->next;
}
app_log()<<"Total number of observables calculated:"<<nObservables<<endl;
app_log()<<"Total number of values calculated:"<<nValues<<endl;
Values.resize(nValues);
return true;
}
