void UnplacedTorus::Print() const {
printf("UnplacedTorus {%.2f, %.2f, %.2f, %.2f, %.2f}",
rmin(), rmax(), rtor(), sphi(), dphi() );
}
void UnplacedTorus::Print(std::ostream &os) const {
os << "UnplacedTorus {" << rmin() << ", " << rmax() << ", " << rtor()
<< ", " << sphi() << ", " << dphi();
}
/** reimplement simple table format used by NonLocalPPotential
*/
void ECPotentialBuilder::useSimpleTableFormat() {
SpeciesSet& Species(IonConfig.getSpeciesSet());
int ng(Species.getTotalNum());
int icharge(Species.addAttribute("charge"));
for(int ig=0; ig<ng;ig++) {
vector<RealType> grid_temp, pp_temp;
string species(Species.speciesName[ig]);
string fname = species+".psf";
ifstream fin(fname.c_str(),ios_base::in);
if(!fin){
ERRORMSG("Could not open file " << fname)
exit(-1);
}
// Read Number of potentials (local and non) for this atom
int npotentials;
fin >> npotentials;
RealType r, f1;
int lmax=-1;
int numnonloc=0;
RealType rmax(0.0);
app_log() << " ECPotential for " << species << endl;
NonLocalECPComponent* mynnloc=0;
typedef OneDimCubicSpline<RealType> CubicSplineFuncType;
for (int ij=0; ij<npotentials; ij++){
int angmom,npoints;
fin >> angmom >> npoints;
OneDimNumGridFunctor<RealType> inFunc;
inFunc.put(npoints,fin);
if(angmom < 0) {//local potential, input is rescale by -r/z
RealType zinv=-1.0/Species(icharge,ig);
int ng=npoints-1;
RealType rf=5.0;
ng=static_cast<int>(rf*100)+1;//use 1e-2 resolution
GridType * agrid= new LinearGrid<RealType>;
agrid->set(0,rf,ng);
vector<RealType> pp_temp(ng);
pp_temp[0]=0.0;
for (int j=1; j<ng; j++){
RealType r((*agrid)[j]);
pp_temp[j]=r*zinv*inFunc.splint(r);
}
pp_temp[ng-1]=1.0;
RadialPotentialType *app = new RadialPotentialType(agrid,pp_temp);
app->spline();
localPot[ig]=app;
app_log() << " LocalECP l=" << angmom << endl;
app_log() << " Linear grid=[0," << rf << "] npts=" << ng << endl;
hasLocalPot=true; //will create LocalECPotential
} else {
hasNonLocalPot=true; //will create NonLocalECPotential
if(mynnloc == 0) mynnloc = new NonLocalECPComponent;
RealType rf=inFunc.rmax();
GridType * agrid= new LinearGrid<RealType>;
int ng=static_cast<int>(rf*100)+1;
agrid->set(0.0,rf,ng);
app_log() << " NonLocalECP l=" << angmom << " rmax = " << rf << endl;
app_log() << " Linear grid=[0," << rf << "] npts=" << ng << endl;
vector<RealType> pp_temp(ng);
//get the value
pp_temp[0]=inFunc(0);
for (int j=1; j<ng; j++){
pp_temp[j]=inFunc.splint((*agrid)[j]);
}
RadialPotentialType *app = new RadialPotentialType(agrid,pp_temp);
app->spline();
mynnloc->add(angmom,app);
lmax=std::max(lmax,angmom);
rmax=std::max(rmax,rf);
numnonloc++;
}
if(mynnloc) {
mynnloc->lmax=lmax;
mynnloc->Rmax=rmax;
app_log() << " Maximum cutoff of NonLocalECP " << rmax << endl;
}
}
fin.close();
if(mynnloc) {
nonLocalPot[ig]=mynnloc;
int numsgridpts=0;
string fname = species+".sgr";
ifstream fin(fname.c_str(),ios_base::in);
if(!fin){
app_error() << "Could not open file " << fname << endl;
exit(-1);
}
PosType xyz;
RealType weight;
while(fin >> xyz >> weight){
mynnloc->addknot(xyz,weight);
numsgridpts++;
}
//cout << "Spherical grid : " << numsgridpts << " points" <<endl;
mynnloc->resize_warrays(numsgridpts,numnonloc,lmax);
}
}//species
}
