KPoint ParseKpoint(string line)
{
KPoint retval = new KPoint();
retval.Spin = int.Parse(line.Substring(8, 3));
retval.K = new ERY.EMath.Vector3(double.Parse(line.Substring(20, 14)),
double.Parse(line.Substring(37, 14)),
double.Parse(line.Substring(54, 13)));
retval.dk = double.Parse(line.Substring(77));
return(retval);
}
public void Run(string file)
{
KPoint kpt = null;
using (StreamReader r = new StreamReader(file))
{
r.ReadLine();
ParseStateInfo(r.ReadLine());
int lineNumber = 3;
Console.WriteLine("Reading " + file + "...");
Console.WriteLine();
while (r.EndOfStream == false)
{
string line = r.ReadLine();
if (line.StartsWith("# spin"))
{
if (kpt != null)
{
Kpoints.Add(kpt);
}
kpt = ParseKpoint(line);
continue;
}
else
{
kpt.Wfk.Add(ParseCoeffs(line));
}
if (lineNumber % 1000 == 0)
{
Console.CursorTop--;
Console.WriteLine("Reading line {0}...", lineNumber);
}
lineNumber++;
}
Kpoints.Add(kpt);
}
RunMenu();
}
void RunMenu()
{
int kptIndex = 0;
int wfkIndex = 0;
bool quit = false;
double tolerance = 1e-4;
while (quit == false)
{
KPoint kpt = Kpoints[kptIndex];
Wavefunction wfk = kpt.Wfk[wfkIndex];
Console.Clear();
Console.WriteLine("KPoint Index: {0}", kptIndex);
Console.WriteLine("Spin: {0} K: {1} {2} {3} dk: {4}",
kpt.Spin, kpt.K[0], kpt.K[1], kpt.K[2], kpt.dk);
Console.WriteLine();
Console.WriteLine("Wavefunction energy: {0}", wfk.Energy);
Console.WriteLine("Contributions:");
List <Contrib> contribs = new List <Contrib>();
for (int i = 0; i < wfk.Coeffs.Count; i++)
{
if (wfk.Coeffs[i].Magnitude < tolerance)
{
continue;
}
contribs.Add(new Contrib
{
Text = States[i],
Value = wfk.Coeffs[i]
});
}
if (contribs.Count > 0)
{
contribs.Sort();
Complex divisor = contribs[0].Value;
divisor /= divisor.Magnitude;
foreach (var c in contribs)
{
Console.WriteLine(" {0}: {1}", c.Text, c.Value / divisor);
}
}
Console.WriteLine();
Console.WriteLine("Up/Down to change band index. Left/Right to change kpt index.");
Console.WriteLine("Plus/Minus to change coefficient tolerance.");
Console.WriteLine("q to quit.");
var key = Console.ReadKey(true);
if (key.Key == ConsoleKey.UpArrow)
{
wfkIndex++;
if (wfkIndex >= kpt.Wfk.Count)
{
wfkIndex = kpt.Wfk.Count - 1;
}
}
else if (key.Key == ConsoleKey.DownArrow)
{
wfkIndex--;
if (wfkIndex < 0)
{
wfkIndex = 0;
}
}
else if (key.Key == ConsoleKey.RightArrow)
{
kptIndex++;
if (kptIndex >= Kpoints.Count)
{
kptIndex = Kpoints.Count - 1;
}
}
else if (key.Key == ConsoleKey.LeftArrow)
{
kptIndex--;
if (kptIndex < 0)
{
kptIndex = 0;
}
}
else if (key.Key == ConsoleKey.Q)
{
quit = true;
}
else if (key.Key == ConsoleKey.Add)
{
tolerance /= 2;
}
else if (key.Key == ConsoleKey.Subtract)
{
tolerance *= 2;
}
}
}