/** create Input Analytic function
*
* \xmlonly
* <jastrow name="Jne"
* type="Two-Body|One-Body|Polarization|Three-Body-Geminal"
* function="pade|pade2|no-cusp"
* transform="no|yes" spin="no|yes"
* source="ionic system">
* <grid/>
* <correlation speciesA="sourceSpecies" speciesB="targetSpecies" type="pade|pade2|no-cusp">
* <parameter name=" ">value<parameter>
* </correlation>
* </jastrow>
* \endxmlonly
*/
bool NJABBuilder::putInFunc(xmlNodePtr cur) {
string corr_tag("correlation");
string jastfunction("pade");
int ng=1;
const xmlChar *ftype = xmlGetProp(cur, (const xmlChar *)"function");
if(ftype != NULL) jastfunction = (const char*) ftype;
const xmlChar* s=xmlGetProp(cur,(const xmlChar*)"source");
if(s != NULL) {
map<string,ParticleSet*>::iterator pa_it(ptclPool.find((const char*)s));
if(pa_it == ptclPool.end()) return false;
sourcePtcl = (*pa_it).second;
ng=sourcePtcl->getSpeciesSet().getTotalNum();
}
int ia=0, ib=0, iab=0;
cur = cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "grid") {
gridPtr=cur; //save the pointer
} else if(cname == dtable_tag) {
string source_name((const char*)(xmlGetProp(cur,(const xmlChar *)"source")));
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(source_name));
if(pa_it == ptclPool.end()) return false;
sourcePtcl=(*pa_it).second;
ng = sourcePtcl->getSpeciesSet().getTotalNum();
XMLReport("Number of sources " << ng)
InFunc.resize(ng,0);
} else if(cname ==corr_tag) {
if(sourcePtcl==0) return false;
string jfunctype(jastfunction);
string spA((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesA")));
ftype = xmlGetProp(cur, (const xmlChar *)"type");
if(ftype) {
jfunctype=(const char*)ftype;
}
ia = sourcePtcl->getSpeciesSet().findSpecies(spA);
if(!(InFunc[ia])) {
InFuncType *j1=createInFunc(jfunctype);
InFunc[ia]= j1;
app_log() <<" Added Jastrow Correlation ("<<jfunctype
<< ") between " <<spA<<" and "<<targetPtcl.getName() << endl;
}
InFunc[ia]->put(cur);
InFunc[ia]->addOptimizables(targetPsi.VarList);
}
cur = cur->next;
} // while cur
return true;
}
bool SHEGPotential::put(xmlNodePtr cur)
{
ParameterSet params;
params.add(Rs,"rs","double");
params.add(Zext,"Z","double");
params.add(Zgauss,"Zgauss","double");
params.add(Sgauss,"Sgauss","double");
params.put(cur);
if(Zext<Ntot)
{
XMLReport("Invalid background charge Z=" << Zext << " Overwriting by " << Ntot);
Zext=Ntot;
}
return true;
}
RadialPotentialBase::value_type
SHEGPotential::evaluate(const BasisSetType& psi,
RadialOrbitalSet_t& V,
int norb) {
//intialize the external potential
if(!Vext) {
integrand=new RadialOrbital_t(psi(0));
//evaluate Rmax from the density
Rmax=Rs*std::pow(Ntot,1.0/3.0);
Qinfty=Zext;//assign Zext to Qinfty
Rcut=Rmax;//assign Rmax to Rcut
value_type normin=-Zext/2.0/Rmax;
value_type r2=1.0/Rmax/Rmax;
XMLReport(" Total charge = " << Ntot);
XMLReport(" Total background charge = " << Zext);
XMLReport(" Rs (density) = " << Rs);
XMLReport(" Rmax (background) = " << Rmax);
XMLReport(" Zgauss (gaussian depth) = " << Zgauss);
XMLReport(" Sgauss (gaussian width) = " << Sgauss);
Vext = new RadialOrbital_t(psi(0));
for(int ig=0; ig < psi.m_grid->size(); ++ig) {
value_type r=(*psi.m_grid)(ig);
if(r<=Rmax)
(*Vext)(ig)=normin*(3.0-(r*r)*r2)-Zgauss * exp(-r*r/Sgauss/Sgauss);
else
(*Vext)(ig)=-Zext/r-Zgauss * exp(-r*r/Sgauss/Sgauss) ;
// cout << r << " " << (*Vext)(ig) << endl;
}
}
for(int ig=0; ig < psi.m_grid->size(); ++ig) {
value_type t = (*Vext)(ig);
value_type sum = 0.0;
for(int o=0; o < norb; o++) {
V[o](ig) += t;
sum += psi(o,ig)*psi(o,ig);
//sum += pow(psi(o,ig),2);
}
(*integrand)(ig) = t*sum;
}
return integrate_RK2(*integrand);
}
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;
}
bool
JastrowBuilder::createTwoBodySpin(xmlNodePtr cur, JeeType* J2) {
/**\typedef The type of a simple function,e.g., PadeJastrow<double> */
typedef typename JeeType::FuncType FuncType;
int cur_var = targetPsi.VarList.size();
DistanceTableData* d_table = DistanceTable::getTable(DistanceTable::add(targetPtcl));
int ng = targetPtcl.groups();
map<string,FuncType*> jastrowMap;
vector<FuncType*> jastrow(ng*ng);
for(int i=0; i<ng*ng; i++) jastrow[i]=0;
int nj = 0;
cur = cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
//if(cname == dtable_tag) {
// string source_name((const char*)(xmlGetProp(cur,(const xmlChar *)"source")));
// //int iptcl = 0;
// map<string,ParticleSet*>::iterator pit(ptclPool.find(source_name));
// if(pit == ptclPool.end()) return false;
// ParticleSet* a = (*pit).second;
// d_table = DistanceTable::getTable(DistanceTable::add(*a));
// ng = a->groups();
// //create a Jastrow function for each pair type
// //for spin 1/2 particles (up-up, down-up = up-down,
// //down-down)
// for(int i=0; i<ng*ng; i++) jastrow.push_back(NULL);
//} else if(cname ==corr_tag) {
if(cname ==corr_tag) {
string spA((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesA")));
string spB((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesB")));
const xmlChar* refptr=xmlGetProp(cur,(const xmlChar *)"ref");
const xmlChar* idptr=xmlGetProp(cur,(const xmlChar *)"id");
int ia = targetPtcl.getSpeciesSet().findSpecies(spA);
int ib = targetPtcl.getSpeciesSet().findSpecies(spB);
int iab = ia*ng+ib;
if(!(jastrow[iab])) {
//create the new Jastrow function
FuncType *j2=NULL;
if(refptr == NULL) {
j2 = new FuncType;
} else {
typename map<string,FuncType*>::iterator it(jastrowMap.find((const char*)refptr));
if(it != jastrowMap.end()) {
j2 = new FuncType((*it).second);
} else {
j2 = new FuncType;
}
}
if(idptr == NULL) {
ostringstream idassigned; idassigned << "j2"<<iab;
jastrowMap[idassigned.str()]=j2;
} else {
jastrowMap[(const char*)idptr]=j2;
}
//initialize
j2->put(cur,targetPsi.VarList);
jastrow[iab]= j2;
if(ia != ib) {//up-down-type pair, treat down-up the same way
jastrow[ib*ng+ia] = j2;
} else {
for(int iaa=0; iaa<ng; iaa++) if(iaa != ia) jastrow[iaa*ng+iaa] = j2;
}
XMLReport("Added Jastrow Correlation between "<<spA<<" and "<<spB)
nj++;
} else {
ERRORMSG("Using an existing Jastrow Correlation "<<spA<<" and "<<spB)
}
}
cur = cur->next;
} // while cur
bool QDwfBuilder::put(xmlNodePtr cur)
{
typedef DiracDeterminant<SPOSet_t> DDet_t;
typedef SlaterDeterminant<SPOSet_t> SDet_t;
map<string,QDwf*> qdwfs;
int nbasis=0;
SDet_t* sdet = new SDet_t;
cur = cur->xmlChildrenNode; /// cur->name = DeterminantSet
while(cur!=NULL)
{
string cname((const char*)(cur->name));
if(cname =="SlaterDeterminant")
{
int first = 0;
xmlNodePtr tcur = cur->xmlChildrenNode;
while(tcur != NULL)
{
string cname2((const char*)(tcur->name));
if(cname2 == "Determinant")
{
SPOSet_t* swfs = new SPOSet_t;
int norb
=atoi((const char*)(xmlGetProp(tcur, (const xmlChar *)"orbitals"))) ;
XMLReport("The number of orbitals for a Dirac Determinant " << norb)
xmlNodePtr t = tcur->xmlChildrenNode;
while(t != NULL)
{
string oname((const char*)(t->name));
if(oname == "Orbital")
{
string
orbname((const char*)(xmlGetProp(t, (const xmlChar *)"name")));
map<string,QDwf*>::iterator it = qdwfs.find(orbname);
if(it == qdwfs.end())
{
XMLReport("Adding a new orbital " << orbname)
QDwf *neworb = new QDwf();
neworb->put(t,wfs_ref.VarList);
swfs->add(neworb);
qdwfs[oname] = neworb;
}
else
{
XMLReport("Using an existing " << orbname)
swfs->add((*it).second);
}
}
t = t->next;
}
XMLReport("The number of basis functions " << swfs->size())
DDet_t* ddet = new DDet_t(*swfs,first);
ddet->set(first,swfs->size());
XMLReport("Adding a determinant to the SlaterDeterminant of size "
<< swfs->size() << " begining with orbital " << first)
first += swfs->size();
sdet->add(ddet);
} //dirac-determinant
tcur = tcur->next;
}
}//slater-determinant
cur = cur->next;
}
wfs_ref.add(sdet);
return true;
}