private void GenerateKmesh()
{
tb.kmesh = KptList.GenerateMesh(tb.lattice, tb.kgrid, tb.kshift, tb.symmetries, false);
Output.WriteLine("Applied {0} symmetries to get {1} irreducible kpoints from {2}.",
tb.symmetries.Count, tb.kmesh.Kpts.Count, tb.kmesh.AllKpts.Count);
using (StreamWriter writer = new StreamWriter("kpts"))
{
for (int i = 0; i < tb.kmesh.Kpts.Count; i++)
{
Vector3 red = tb.lattice.ReducedCoords(tb.kmesh.Kpts[i].Value);
writer.WriteLine("{0} {1}", i, red);
}
}
if (tb.UseQPlane == false)
{
tb.qmesh = KptList.GenerateMesh(tb.lattice, tb.qgrid, tb.qshift,
tb.symmetries, false);
Output.WriteLine("Found {0} qpoints in the zone.", tb.qmesh.Kpts.Count);
}
if (tb.setQplane)
{
tb.qplane = KptList.GeneratePlane(tb.lattice, tb.qplaneDef, tb.symmetries, tb.qgrid, null);
Output.WriteLine("Found {0} irreducible qpoints in the plane of {1} qpoints.",
tb.qplane.Kpts.Count, tb.qplane.AllKpts.Count);
using (StreamWriter writer = new StreamWriter("qpts"))
{
for (int i = 0; i < tb.qplane.Kpts.Count; i++)
{
Vector3 red = tb.lattice.ReducedCoords(tb.qplane.Kpts[i].Value);
writer.WriteLine("{0} {1}", i, red);
}
}
}
}
void Run(string inputfile)
{
using (StreamWriter w = new StreamWriter("gplot.out"))
{
Output.SetFile(w);
TightBindingSuite.TightBinding tb = new TightBindingSuite.TightBinding();
tb.LoadTB(inputfile);
RpaParams p = new RpaParams(0, Vector3.Zero, tb.TemperatureMesh[0], tb.FrequencyMesh[0], tb.MuMesh[0]);
KptList kmesh = KptList.GenerateMesh(
tb.Lattice, tb.KMesh.Mesh, null, tb.Symmetries, true);
Matrix[] green = CalcGreenFunction(tb, p, kmesh);
while (true)
{
WriteGreenFunction(tb, green, kmesh);
};
}
}