Beispiel #1
0
        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);
        }
Beispiel #2
0
        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();
        }
Beispiel #3
0
        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;
                }
            }
        }