void OutputBands(TightBinding tb, KptList ks,
List <RpaParams> rpa, MatrixGetter g, string name)
{
using (StreamWriter w = new StreamWriter("eigenvalues." + name + ".q"))
{
w.WriteLine("# Grid");
w.WriteLine("{0} {1} {2} {3} {4} {5}", ks.Mesh[0], ks.Mesh[1], ks.Mesh[2],
ks.Shift[0], ks.Shift[1], ks.Shift[2]);
w.WriteLine("# Eigenvalues");
foreach (var rpa_i in rpa)
{
var qpt = rpa_i.QptValue;
w.Write("{0} {1} {2} ",
qpt.X, qpt.Y, qpt.Z);
Matrix chi = g(rpa_i);
Matrix evalues = chi.EigenValues();
for (int j = 0; j < evalues.Rows; j++)
{
w.Write("{0} ", evalues[j, 0].RealPart);
}
w.WriteLine();
}
}
}
private void SaveMatricesQPlane(TightBinding tb, List<KPoint> QMesh, List<RpaParams> chi, MatrixGetter g, string name)
{
if (tb.TemperatureMesh.Length > 1)
{
Directory.CreateDirectory("temperature");
SaveByTemperature(tb, QMesh, chi, g, name);
}
SaveByQPlane(tb, QMesh, chi, g, name);
}
private void SaveByTemperature(TightBinding tb, List<KPoint> QMesh, List<RpaParams> rpa, MatrixGetter g, string name)
{
rpa.Sort(RpaParams.TemperatureComparison);
Complex[] chisum = new Complex[rpa.Count];
double[] chimag = new double[rpa.Count];
double[] chimagsqr = new double[rpa.Count];
for (int l1 = 0; l1 < tb.Orbitals.Count; l1++)
{
for (int l2 = 0; l2 < tb.Orbitals.Count; l2++)
{
for (int l3 = 0; l3 < tb.Orbitals.Count; l3++)
{
for (int l4 = 0; l4 < tb.Orbitals.Count; l4++)
{
int i = GetIndex(tb, l1, l2);
int j = GetIndex(tb, l3, l4);
// organize by temperature
string filename = string.Format(
"temperature/{0}.{1}{2}{3}{4}.T", name, l1, l2, l3, l4);
double lastFreq = double.MinValue;
double lastMu = double.MinValue;
double lastq = int.MinValue;
using (StreamWriter w = new StreamWriter(filename))
{
for (int index = 0; index < rpa.Count; index++)
{
bool newline = false;
newline |= ChangeValue(ref lastFreq, rpa[index].Frequency);
newline |= ChangeValue(ref lastMu, rpa[index].ChemicalPotential);
newline |= ChangeValue(ref lastq, rpa[index].Qindex);
if (newline)
{
w.WriteLine();
w.WriteLine("# Frequency: {0}", rpa[index].Frequency);
w.WriteLine("# Chemical Potential: {0}", rpa[index].ChemicalPotential);
w.WriteLine("# Q: {0}", QMesh[rpa[index].Qindex]);
w.WriteLine("#");
w.WriteLine("# Temperature\tRe(Chi)\tIm(Chi)");
}
Complex val = g(rpa[index])[i, j];
chisum[index] += val;
chimag[index] += val.Magnitude;
chimagsqr[index] += val.MagnitudeSquared;
w.WriteLine("\t{0:0.000000}\t{1:0.0000000}\t{2:0.0000000}",
rpa[index].Temperature, val.RealPart, val.ImagPart);
}
}
}
}
}
}
}
private void SaveByQPlane(TightBinding tb, List<KPoint> QMesh, List<RpaParams> rpa, MatrixGetter g, string name)
{
rpa.Sort(RpaParams.QIndexComparison);
Complex[] chisum = new Complex[rpa.Count];
double[] chimag = new double[rpa.Count];
double[] chimagsqr = new double[rpa.Count];
for (int l1 = 0; l1 < tb.Orbitals.Count; l1++)
{
for (int l2 = 0; l2 < tb.Orbitals.Count; l2++)
{
for (int l3 = 0; l3 < tb.Orbitals.Count; l3++)
{
for (int l4 = 0; l4 < tb.Orbitals.Count; l4++)
{
double lastFreq = double.MinValue;
double lastMu = double.MinValue;
double lastq = int.MinValue;
int baseIndex = 0;
for (int ti = 0; ti < tb.TemperatureMesh.Length; ti++)
{
for (int ui = 0; ui < tb.MuMesh.Length; ui++)
{
for (int wi = 0; wi < tb.FrequencyMesh.Length; wi++)
{
string filename_re = string.Format("{0}.re.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
string filename_im = string.Format("{0}.im.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
string filename_mag = string.Format("{0}.mag.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
Complex maxvalue = new Complex(double.MinValue, double.MinValue);
Complex minvalue = new Complex(double.MaxValue, double.MaxValue);
using (StreamWriter w_re = new StreamWriter(filename_re))
using (StreamWriter w_im = new StreamWriter(filename_im))
using (StreamWriter w_mag = new StreamWriter(filename_mag))
{
double last_t;
double last_s;
tb.QPlane.GetPlaneST(tb.QPlane.AllKpts[0], out last_s, out last_t);
for (int qi = 0; qi < tb.QPlane.AllKpts.Count; qi++)
{
Vector3 qpt = tb.QPlane.AllKpts[qi];
List<int> orbitalMap;
double s, t;
tb.QPlane.GetPlaneST(tb.QPlane.AllKpts[qi], out s, out t);
if (Math.Abs(t - last_t) > 1e-6)
{
w_re.WriteLine();
w_im.WriteLine();
w_mag.WriteLine();
}
int kindex =
tb.QPlane.IrreducibleIndex(qpt, tb.Lattice, tb.Symmetries, out orbitalMap);
int index = GetRpaIndex(rpa, kindex,
tb.TemperatureMesh[ti],
tb.FrequencyMesh[wi],
tb.MuMesh[ui]);
int newL1 = tb.Symmetries.TransformOrbital(orbitalMap, l1);
int newL2 = tb.Symmetries.TransformOrbital(orbitalMap, l2);
int newL3 = tb.Symmetries.TransformOrbital(orbitalMap, l3);
int newL4 = tb.Symmetries.TransformOrbital(orbitalMap, l4);
int newii = GetIndex(tb, newL1, newL2);
int newjj = GetIndex(tb, newL3, newL4);
Complex val = g(rpa[index])[newii, newjj];
w_re.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.RealPart);
w_im.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.ImagPart);
w_mag.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.Magnitude);
if (val.RealPart > maxvalue.RealPart) maxvalue.RealPart = val.RealPart;
if (val.ImagPart > maxvalue.ImagPart) maxvalue.ImagPart = val.ImagPart;
if (val.RealPart < minvalue.RealPart) minvalue.RealPart = val.RealPart;
if (val.ImagPart < minvalue.ImagPart) minvalue.ImagPart = val.ImagPart;
last_t = t;
last_s = s;
}
}
for (int i = 0; i < 3; i++)
{
string filename;
switch (i)
{
case 0: filename = filename_re; break;
case 1: filename = filename_im; break;
case 2: filename = filename_mag; break;
default:
continue;
}
string gpfilename = "gnuplot." + filename;
//minvalue.RealPart = Math.Floor(minvalue.RealPart);
//maxvalue.RealPart = Math.Ceiling(maxvalue.RealPart);
using (StreamWriter w = new StreamWriter(gpfilename))
{
w.WriteLine("#!/usr/bin/gnuplot");
//w.WriteLine("set pm3d at bs flush center ftriangles scansbackward interpolate 1,1");
w.WriteLine("set pm3d map flush center ftriangles scansbackward interpolate 5,5");
w.WriteLine("set palette rgbformula 23,9,-36");
//w.WriteLine("set border 895");
w.WriteLine("set key off");
//w.WriteLine("set zrange [{0}:{1}]", minvalue.RealPart, maxvalue.RealPart);
// label z = minvalue - 0.5 * (maxvalue - minvalue)
// set label 1 "G" at 0,0,1 font "Symbol" center front
w.WriteLine("splot '{0}' with pm3d", filename);
}
}
}
baseIndex += QMesh.Count;
}
}
}
}
}
}
}
void OutputBands(TightBinding tb, KptList ks,
List<RpaParams> rpa, MatrixGetter g, string name)
{
using (StreamWriter w = new StreamWriter("eigenvalues." + name + ".q"))
{
w.WriteLine("# Grid");
w.WriteLine("{0} {1} {2} {3} {4} {5}", ks.Mesh[0], ks.Mesh[1], ks.Mesh[2],
ks.Shift[0], ks.Shift[1], ks.Shift[2]);
w.WriteLine("# Eigenvalues");
foreach(var rpa_i in rpa)
{
var qpt = rpa_i.QptValue;
w.Write("{0} {1} {2} ",
qpt.X, qpt.Y, qpt.Z);
Matrix chi = g(rpa_i);
Matrix evalues = chi.EigenValues();
for (int j = 0; j < evalues.Rows; j++)
{
w.Write("{0} ", evalues[j, 0].RealPart);
}
w.WriteLine();
}
}
}
private void SaveMatricesQPlane(TightBinding tb, List <KPoint> QMesh, List <RpaParams> chi, MatrixGetter g, string name)
{
if (tb.TemperatureMesh.Length > 1)
{
Directory.CreateDirectory("temperature");
SaveByTemperature(tb, QMesh, chi, g, name);
}
SaveByQPlane(tb, QMesh, chi, g, name);
}
private void SaveByQPlane(TightBinding tb, List <KPoint> QMesh, List <RpaParams> rpa, MatrixGetter g, string name)
{
rpa.Sort(RpaParams.QIndexComparison);
Complex[] chisum = new Complex[rpa.Count];
double[] chimag = new double[rpa.Count];
double[] chimagsqr = new double[rpa.Count];
for (int l1 = 0; l1 < tb.Orbitals.Count; l1++)
{
for (int l2 = 0; l2 < tb.Orbitals.Count; l2++)
{
for (int l3 = 0; l3 < tb.Orbitals.Count; l3++)
{
for (int l4 = 0; l4 < tb.Orbitals.Count; l4++)
{
double lastFreq = double.MinValue;
double lastMu = double.MinValue;
double lastq = int.MinValue;
int baseIndex = 0;
for (int ti = 0; ti < tb.TemperatureMesh.Length; ti++)
{
for (int ui = 0; ui < tb.MuMesh.Length; ui++)
{
for (int wi = 0; wi < tb.FrequencyMesh.Length; wi++)
{
string filename_re = string.Format("{0}.re.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
string filename_im = string.Format("{0}.im.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
string filename_mag = string.Format("{0}.mag.{1}{2}{3}{4}.w{5}.T{6}.u{7}.qm",
name, l1, l2, l3, l4, wi, ti, ui);
Complex maxvalue = new Complex(double.MinValue, double.MinValue);
Complex minvalue = new Complex(double.MaxValue, double.MaxValue);
using (StreamWriter w_re = new StreamWriter(filename_re))
using (StreamWriter w_im = new StreamWriter(filename_im))
using (StreamWriter w_mag = new StreamWriter(filename_mag))
{
double last_t;
double last_s;
tb.QPlane.GetPlaneST(tb.QPlane.AllKpts[0], out last_s, out last_t);
for (int qi = 0; qi < tb.QPlane.AllKpts.Count; qi++)
{
Vector3 qpt = tb.QPlane.AllKpts[qi];
List <int> orbitalMap;
double s, t;
tb.QPlane.GetPlaneST(tb.QPlane.AllKpts[qi], out s, out t);
if (Math.Abs(t - last_t) > 1e-6)
{
w_re.WriteLine();
w_im.WriteLine();
w_mag.WriteLine();
}
int kindex =
tb.QPlane.IrreducibleIndex(qpt, tb.Lattice, tb.Symmetries, out orbitalMap);
int index = GetRpaIndex(rpa, kindex,
tb.TemperatureMesh[ti],
tb.FrequencyMesh[wi],
tb.MuMesh[ui]);
int newL1 = tb.Symmetries.TransformOrbital(orbitalMap, l1);
int newL2 = tb.Symmetries.TransformOrbital(orbitalMap, l2);
int newL3 = tb.Symmetries.TransformOrbital(orbitalMap, l3);
int newL4 = tb.Symmetries.TransformOrbital(orbitalMap, l4);
int newii = GetIndex(tb, newL1, newL2);
int newjj = GetIndex(tb, newL3, newL4);
Complex val = g(rpa[index])[newii, newjj];
w_re.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.RealPart);
w_im.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.ImagPart);
w_mag.WriteLine(" {0} {1} {2:0.0000000}", s, t, val.Magnitude);
if (val.RealPart > maxvalue.RealPart)
{
maxvalue.RealPart = val.RealPart;
}
if (val.ImagPart > maxvalue.ImagPart)
{
maxvalue.ImagPart = val.ImagPart;
}
if (val.RealPart < minvalue.RealPart)
{
minvalue.RealPart = val.RealPart;
}
if (val.ImagPart < minvalue.ImagPart)
{
minvalue.ImagPart = val.ImagPart;
}
last_t = t;
last_s = s;
}
}
for (int i = 0; i < 3; i++)
{
string filename;
switch (i)
{
case 0: filename = filename_re; break;
case 1: filename = filename_im; break;
case 2: filename = filename_mag; break;
default:
continue;
}
string gpfilename = "gnuplot." + filename;
//minvalue.RealPart = Math.Floor(minvalue.RealPart);
//maxvalue.RealPart = Math.Ceiling(maxvalue.RealPart);
using (StreamWriter w = new StreamWriter(gpfilename))
{
w.WriteLine("#!/usr/bin/gnuplot");
//w.WriteLine("set pm3d at bs flush center ftriangles scansbackward interpolate 1,1");
w.WriteLine("set pm3d map flush center ftriangles scansbackward interpolate 5,5");
w.WriteLine("set palette rgbformula 23,9,-36");
//w.WriteLine("set border 895");
w.WriteLine("set key off");
//w.WriteLine("set zrange [{0}:{1}]", minvalue.RealPart, maxvalue.RealPart);
// label z = minvalue - 0.5 * (maxvalue - minvalue)
// set label 1 "G" at 0,0,1 font "Symbol" center front
w.WriteLine("splot '{0}' with pm3d", filename);
}
}
}
baseIndex += QMesh.Count;
}
}
}
}
}
}
}
private void SaveByTemperature(TightBinding tb, List <KPoint> QMesh, List <RpaParams> rpa, MatrixGetter g, string name)
{
rpa.Sort(RpaParams.TemperatureComparison);
Complex[] chisum = new Complex[rpa.Count];
double[] chimag = new double[rpa.Count];
double[] chimagsqr = new double[rpa.Count];
for (int l1 = 0; l1 < tb.Orbitals.Count; l1++)
{
for (int l2 = 0; l2 < tb.Orbitals.Count; l2++)
{
for (int l3 = 0; l3 < tb.Orbitals.Count; l3++)
{
for (int l4 = 0; l4 < tb.Orbitals.Count; l4++)
{
int i = GetIndex(tb, l1, l2);
int j = GetIndex(tb, l3, l4);
// organize by temperature
string filename = string.Format(
"temperature/{0}.{1}{2}{3}{4}.T", name, l1, l2, l3, l4);
double lastFreq = double.MinValue;
double lastMu = double.MinValue;
double lastq = int.MinValue;
using (StreamWriter w = new StreamWriter(filename))
{
for (int index = 0; index < rpa.Count; index++)
{
bool newline = false;
newline |= ChangeValue(ref lastFreq, rpa[index].Frequency);
newline |= ChangeValue(ref lastMu, rpa[index].ChemicalPotential);
newline |= ChangeValue(ref lastq, rpa[index].Qindex);
if (newline)
{
w.WriteLine();
w.WriteLine("# Frequency: {0}", rpa[index].Frequency);
w.WriteLine("# Chemical Potential: {0}", rpa[index].ChemicalPotential);
w.WriteLine("# Q: {0}", QMesh[rpa[index].Qindex]);
w.WriteLine("#");
w.WriteLine("# Temperature\tRe(Chi)\tIm(Chi)");
}
Complex val = g(rpa[index])[i, j];
chisum[index] += val;
chimag[index] += val.Magnitude;
chimagsqr[index] += val.MagnitudeSquared;
w.WriteLine("\t{0:0.000000}\t{1:0.0000000}\t{2:0.0000000}",
rpa[index].Temperature, val.RealPart, val.ImagPart);
}
}
}
}
}
}
}
