public void Run(Parameters p)
{
SpinWave = new DoublePair[KPath.Path.Length];
OrbitalWave = new DoublePair[KPath.Path.Length];
OrbParam = new DoublePair[KPath.Path.Length];
var grid = KPath.CreateGrid(80);
//using (var w = new System.IO.StreamWriter(Filename + ".k"))
//{
// //w.WriteLine("index\tcontrib\ttotal\tkx\tky\tkz");
for (int i = 0; i < grid.Length; i++)
{
Vector3 k = grid[i];
double a = Math.Abs(Spin_A(p, k));
double b = Spin_B(p, k);
double orb_a = Math.Abs(Orb_A(p, k));
double orb_c = Orb_C(p, k);
double scontrib = a - Math.Sqrt(a * a - b * b);
e1s -= scontrib;
e1o -= orb_a - Math.Sqrt(orb_a * orb_a - orb_c * orb_c);
//w.WriteLine("{0}\t{1}\t{2}\t{3}\t{4}\t{5}", i, scontrib, e1s, k.X, k.Y, k.Z);
}
//}
e1s = e1s / grid.Length;
e1o = e1o / grid.Length;
for (int i = 0; i < KPath.Path.Length; i++)
{
Vector3 k = KPath.Path[i];
double a = Spin_A(p, k);
double b = Spin_B(p, k);
double a_d = Spin_Ad(p, k);
double omega;
if (a >= b)
{
omega = Math.Sqrt(a * a - b * b);
}
else
{
omega = -Math.Sqrt(b * b - a * a);
}
SpinWave[i].A = omega - a_d;
SpinWave[i].B = omega + a_d;
double A = Orb_A(p, k);
double B = Orb_B(p, k);
double C = Orb_C(p, k);
double D = Orb_D(p, k);
double E = Orb_E(p, k);
double c = (B * (A - E) - Math.Pow(C - D, 2)) * (B * (A + E) - Math.Pow(C + D, 2));
b = 0.5 * (A * A + B * B - 2 * C * C + 2 * D * D - E * E);
double ratio = c / (b * b);
OrbParam[i].A = Math.Sign(b) * b * b;
OrbParam[i].B = c;
if (b >= 0)
{
if (0 <= ratio && ratio <= 1)
{
// yay real frequencies
OrbitalWave[i].A = Math.Sqrt(b * (1 - Math.Sqrt(1 - ratio)));
OrbitalWave[i].B = Math.Sqrt(b * (1 + Math.Sqrt(1 - ratio)));
}
else if (ratio > 1)
{
OrbitalWave[i].A = -Math.Pow(c, 0.25);
OrbitalWave[i].B = -Math.Pow(c, 0.25);
}
else if (ratio < 0)
{
double g = Math.Sqrt(1 - ratio);
OrbitalWave[i].A = -Math.Sqrt(b * (g - 1));
OrbitalWave[i].B = Math.Sqrt(b * (1 + g));
}
}
else
{
if (0 <= ratio && ratio <= 1)
{
double g = Math.Sqrt(b * b - c);
if (g >= -b)
{
OrbitalWave[i].A = -Math.Sqrt(g + b);
OrbitalWave[i].B = Math.Sqrt(g - b);
}
else
{
OrbitalWave[i].A = -Math.Sqrt(-(b + g));
OrbitalWave[i].B = -Math.Sqrt(g - b);
}
}
else if (ratio < 0)
{
double t = Math.Sqrt(1 - ratio);
OrbitalWave[i].A = -Math.Sqrt(-b) * Math.Sqrt(t + 1);
OrbitalWave[i].B = Math.Sqrt(-b) * Math.Sqrt(t - 1);
}
else if (ratio > 1)
{
OrbitalWave[i].A = -Math.Sqrt(-b) * Math.Pow(ratio, 0.25);
OrbitalWave[i].B = -Math.Sqrt(-b) * Math.Pow(ratio, 0.25);
}
}
if (double.IsNaN(OrbitalWave[i].A) ||
double.IsNaN(OrbitalWave[i].B))
{
throw new Exception();
}
}
}
public Model()
{
SpinWave = new DoublePair[1];
OrbitalWave = new DoublePair[1];
KPath = KPath.CreateTetragonal();
}