void WriteBands(TightBinding tb, KptList kpts, StreamWriter w)
{
int bandCount = kpts.Kpts[0].Wavefunctions.Count;
BandTetrahedron tet = null;
for (int i = 0; i < tb.KPath.Kpts.Count; i++)
{
var kpt = tb.KPath.Kpts[i];
if (tet == null || tet.Contains(kpt) == false)
{
GetTetrahedron(tb, kpt, kpts);
}
w.Write(i);
w.Write(" ");
for (int band = 0; band < bandCount; band++)
{
double energy = tet.Interpolate(kpt);
w.Write("{0} ", energy);
}
w.WriteLine();
}
}
BandTetrahedron GetTetrahedron(TightBinding tb, KPoint kpt, KptList kpts)
{
List <Pair <int, double> > lst = new List <Pair <int, double> >();
double[] weights = new double[kpts.Kpts.Count];
for (int j = 0; j < kpts.Kpts.Count; j++)
{
double distance = CalcDistance(tb, kpts.Kpts[j].Value, kpt.Value);
weights[j] = 1 / (distance + 0.00001);
}
for (int j = 0; j < weights.Length; j++)
{
lst.Add(new Pair <int, double>(j, weights[j]));
}
lst.Sort((x, y) => { return(y.Second.CompareTo(x.Second)); });
lst.RemoveRange(4, lst.Count - 4);
List <int> ilist = lst.Select(x => x.First).ToList();
BandTetrahedron retval = new BandTetrahedron(tb, kpt.Value, kpts, ilist);
return(retval);
}
BandTetrahedron GetTetrahedron(TightBinding tb, KPoint kpt, KptList kpts)
{
List<Pair<int, double>> lst = new List<Pair<int, double>>();
double[] weights = new double[kpts.Kpts.Count];
for (int j = 0; j < kpts.Kpts.Count; j++)
{
double distance = CalcDistance(tb, kpts.Kpts[j].Value, kpt.Value);
weights[j] = 1 / (distance + 0.00001);
}
for (int j = 0; j < weights.Length; j++)
{
lst.Add(new Pair<int, double>(j, weights[j]));
}
lst.Sort((x,y) => { return y.Second.CompareTo(x.Second); });
lst.RemoveRange(4, lst.Count - 4);
List<int> ilist = lst.Select(x => x.First).ToList();
BandTetrahedron retval = new BandTetrahedron(tb, kpt.Value, kpts, ilist);
return retval;
}
