void Cubic_spline::findCutoffs()
{
//Find the cutoff lengths for each function.
rcut.Resize(nfunctions);
int totfunc=0;
for(int i=0; i < nsplines; i++) {
int nrep=0;
switch(symmetry(i)) {
case sym_S:
nrep=1;
break;
case sym_P:
case sym_P_siesta:
nrep=3;
break;
case sym_5D:
case sym_D_siesta:
nrep=5;
break;
case sym_6D:
nrep=6;
break;
case sym_7F:
case sym_7F_crystal://CRYSTAL F orbital
case sym_F_siesta:
nrep=7;
break;
case sym_10F:
nrep=10;
break;
case sym_9G:
nrep=9;
break;
case sym_15G:
nrep=15;
break;
default:
error("I don't have this symmetry:", symmetry(i));
}
doublevar cutoff=splines(i).findCutoff();
for(int j=0; j< nrep; j++) {
rcut(totfunc++)=cutoff;
}
}
threshold=0;
for(int i=0; i< rcut.GetDim(0); i++) {
if(threshold < rcut(i)) threshold=rcut(i);
}
for(int i=0; i< nsplines; i++) {
splines(i).pad(threshold);
}
}
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;
}
}
int Cubic_spline::showinfo(string & indent, ostream & os)
{
os << indent << "Cubic spline for " << atomname << endl;
if(zero_derivative)
os << indent << "Zero derivative enforced at the orgin\n";
if(customspacing!=0.02)
os << indent << "Using custom spacing of "<<customspacing<<endl;
os << indent << nsplines << " radial functions\n";
os << indent << setw(10) << "function" << setw(10) << "symmetry"
<< setw(10) << "cutoff" << endl;
int totfunc=0;
for(int i=0; i< nsplines; i++) {
os << indent << setw(10) << i << setw(10) << symmetry_lookup(symmetry(i))
<< setw(10) << rcut(totfunc) << endl;
totfunc+=nfuncspline(i);
}
return 1;
}
doublevar Cubic_spline::cutoff(int n){
assert(n<nfunctions);
return rcut(n);
}
