public static Complex[,,] CoulombKernel(ScalarField refWf)
{
var refer = refWf;
int dimX = refer.Coords[Dim.X].Count;
int dimY = refer.Coords[Dim.Y].Count;
int dimZ = refer.Coords[Dim.Z].Count;
var xC = refer.Coords[Dim.X].Count / 2;
var yC = refer.Coords[Dim.Y].Count / 2;
var zC = refer.Coords[Dim.Z].Count / 2;
double gX = refer.Coords[Dim.X][xC] - refer.Coords[Dim.X][xC - 1];
double gY = refer.Coords[Dim.Y][yC] - refer.Coords[Dim.Y][yC - 1];
double gZ = refer.Coords[Dim.Z][zC] - refer.Coords[Dim.Z][zC - 1];
var coulomb = new Complex[
dimX * 2 + 1,
dimY * 2 + 1,
dimZ * 2 + 1
];
foreach (var x in Enumerable.Range(0, dimX * 2 + 1))
{
foreach (var y in Enumerable.Range(0, dimY * 2 + 1))
{
foreach (var z in Enumerable.Range(0, dimZ * 2 + 1))
{
coulomb[x, y, z] =
1.0 / Math.Sqrt(
Math.Pow((x - dimX - 0.5) * gX, 2) +
Math.Pow((y - dimY - 0.5) * gY, 2) +
Math.Pow((z - dimZ - 0.5) * gZ, 2));
}
}
}
return(coulomb);
}
public static IEnumerable <string> ToNnRealFieldDatLines(
ScalarField data
)
{
foreach (var z in Enumerable.Range(0, data.Coords[Dim.Z].Count))
{
foreach (var y in Enumerable.Range(0, data.Coords[Dim.Y].Count))
{
foreach (var x in Enumerable.Range(0, data.Coords[Dim.X].Count))
{
yield return(data.Data[x, y, z].Real.ToString());
}
}
}
}
bool NnMainNonSCExecute(CancellationToken ct, ImmutableDictionary <string, string> options)
{
options.TryGetValue("x0", out string?x0s);
options.TryGetValue("x1", out string?x1s);
options.TryGetValue("y0", out string?y0s);
options.TryGetValue("y1", out string?y1s);
options.TryGetValue("z0", out string?z0s);
options.TryGetValue("z1", out string?z1s);
double?x0 = x0s != "-" ? Convert.ToDouble(x0s) : (double?)null;
double?x1 = x1s != "-" ? Convert.ToDouble(x1s) : (double?)null;
double?y0 = y0s != "-" ? Convert.ToDouble(y0s) : (double?)null;
double?y1 = y1s != "-" ? Convert.ToDouble(y1s) : (double?)null;
double?z0 = z0s != "-" ? Convert.ToDouble(z0s) : (double?)null;
double?z1 = z1s != "-" ? Convert.ToDouble(z1s) : (double?)null;
// Extract potential and bound charge from NnMain.
var potentialFile = NnAgent.GetCoordAndDat(
FSPath, NnAgent.NnPotentialFileEntry());
var potential = ScalarField.FromNnDatAndCoord(
potentialFile.data.Content, potentialFile.coord.Content
); // Unit: eV
var densityFile = NnAgent.GetCoordAndDat(
FSPath, NnAgent.NnDensityFileEntry());
var density = ScalarField.FromNnDatAndCoord(
densityFile.data.Content, densityFile.coord.Content
); // Unit: 1E18/cm3 = 1E-3/nm3
var boundChargeDensity = 0.001 * density.TruncateAndKeep((x0, y0, z0), (x1, y1, z1));
// Evalute corrected potential.
var boundChargePotential =
ScalarField.CoulombPotential_ByConvolutionWithKernel(
boundChargeDensity,
NnAgent.CoulombKernel(boundChargeDensity)
);
var correctedPotential = potential + boundChargePotential;
// Copy correceted potential to NonSC folder
foreach ((RPath src, string extName) in new [] {
bool NnDQDReportExecute(CancellationToken ct, ImmutableDictionary <string, string> options)
{
options.TryGetValue("non_SC", out string?non_SC);
RPath?NNPath;
if (non_SC == "yes")
{
NNPath = NnMainNonSCPath;
File.Create(NnMainNonSCToken);
}
else
{
NNPath = FSPath;
if (File.Exists(NnMainNonSCToken))
{
File.Delete(NnMainNonSCToken);
}
}
//==========Clearing old outputs==========
if (NnDQDReportPath.Exists())
{
foreach (var file in Directory.GetFiles(NnDQDReportPath))
{
File.Delete(file);
}
}
//==========Remove data of other bands==========
// FIXME: What would happen if there's multiple quantum region ?
options.TryGetValue("band", out string?band);
if (band == "X1")
{
foreach (var file in Directory.GetFiles(NNPath, "*_X2*"))
{
File.Delete(file);
}
foreach (var file in Directory.GetFiles(NNPath, "*_X3*"))
{
File.Delete(file);
}
}
else
{
// FIXME: Bands other than X1 is not implemented yet!
return(false);
}
//==========Categorize 1d & 2d data (1d & 2d are not needed)==========
string[] subDirs = { "1d", "2d" };
foreach (string subDir in subDirs)
{
var path = NNPath.SubPath(subDir);
if (!Directory.Exists(path))
{
Directory.CreateDirectory(path);
}
foreach (var file in Directory.GetFiles(NNPath, $"*_{subDir}_*"))
{
var dest = path.SubPath(Path.GetFileName(file), false);
if (dest.Exists())
{
File.Delete(dest);
}
File.Move(file, dest);
}
}
//==========Read energy & occupation from spectrum==========
// TODO: Bands other than X1 is not implemented yet!
RPath?spectrumFile = NNPath.SubPath("wf_spectrum_quantum_region_X1.dat");
if (spectrumFile?.Content == null)
{
return(false);
}
Dictionary <int, double>?energy =
NnAgent.ReadNXY(spectrumFile.Content, 0).ToDictionary(
p => int.Parse(p.Item1),
p => Double.Parse(p.Item2, System.Globalization.NumberStyles.Float)
);
if (energy == null)
{
return(false);
}
Dictionary <int, double>?occup =
NnAgent.ReadNXY(spectrumFile.Content, 1).ToDictionary(
p => int.Parse(p.Item1),
p => Double.Parse(p.Item2, System.Globalization.NumberStyles.Float)
);
if (occup == null)
{
return(false);
}
options.TryGetValue("portion", out string?portions);
options.TryGetValue("L_x0", out string?L_x0s);
options.TryGetValue("L_x1", out string?L_x1s);
options.TryGetValue("L_y0", out string?L_y0s);
options.TryGetValue("L_y1", out string?L_y1s);
options.TryGetValue("L_z0", out string?L_z0s);
options.TryGetValue("L_z1", out string?L_z1s);
options.TryGetValue("R_x0", out string?R_x0s);
options.TryGetValue("R_x1", out string?R_x1s);
options.TryGetValue("R_y0", out string?R_y0s);
options.TryGetValue("R_y1", out string?R_y1s);
options.TryGetValue("R_z0", out string?R_z0s);
options.TryGetValue("R_z1", out string?R_z1s);
double?portion = portions != "-" ? Convert.ToDouble(portions) : (double?)null;
double?L_x0 = L_x0s != "-" ? Convert.ToDouble(L_x0s) : (double?)null;
double?L_x1 = L_x1s != "-" ? Convert.ToDouble(L_x1s) : (double?)null;
double?L_y0 = L_y0s != "-" ? Convert.ToDouble(L_y0s) : (double?)null;
double?L_y1 = L_y1s != "-" ? Convert.ToDouble(L_y1s) : (double?)null;
double?L_z0 = L_z0s != "-" ? Convert.ToDouble(L_z0s) : (double?)null;
double?L_z1 = L_z1s != "-" ? Convert.ToDouble(L_z1s) : (double?)null;
double?R_x0 = R_x0s != "-" ? Convert.ToDouble(R_x0s) : (double?)null;
double?R_x1 = R_x1s != "-" ? Convert.ToDouble(R_x1s) : (double?)null;
double?R_y0 = R_y0s != "-" ? Convert.ToDouble(R_y0s) : (double?)null;
double?R_y1 = R_y1s != "-" ? Convert.ToDouble(R_y1s) : (double?)null;
double?R_z0 = R_z0s != "-" ? Convert.ToDouble(R_z0s) : (double?)null;
double?R_z1 = R_z1s != "-" ? Convert.ToDouble(R_z1s) : (double?)null;
//==========Calculate dot-region occupation from e- density==========
(var eDData, var eDCoord, _, _) = NnAgent.GetCoordAndDat(
NNPath, "density_electron");
if ((eDData?.Content == null) || (eDCoord?.Content == null))
{
return(false);
}
ScalarField eD = ScalarField.FromNnDatAndCoord(eDData.Content, eDCoord.Content);
var occupL = 0.001 * eD.IntegrateInRange((L_x0, L_y0, L_z0), (L_x1, L_y1, L_z1)).Real;
var occupR = 0.001 * eD.IntegrateInRange((R_x0, R_y0, R_z0), (R_x1, R_y1, R_z1)).Real;
//==========Calculate dot-region occupation from wave function (probabilities)==========
var portionSpin = CalculateSpinPortion(NNPath);
var portionL = CalculatePortions((L_x0, L_y0, L_z0), (L_x1, L_y1, L_z1), NNPath);
var portionR = CalculatePortions((R_x0, R_y0, R_z0), (R_x1, R_y1, R_z1), NNPath);
if (occup.Keys.Except(portionL.Keys).Count() != 0)
{
return(false);
}
if (occup.Keys.Except(portionR.Keys).Count() != 0)
{
return(false);
}
//==========Identify bound states and write spectrum reports==========
string reportAll = "";
reportAll += "no. occupation[electrons] portion-left portion-right energy(eV)\n";
var specLU = new List <(int Id, double Energy)>();
var specRU = new List <(int Id, double Energy)>();
var specLD = new List <(int Id, double Energy)>();
var specRD = new List <(int Id, double Energy)>();
int lUSpecCount = 0,
rUSpecCount = 0,
lDSpecCount = 0,
rDSpecCount = 0;
foreach (var id in occup.Keys.OrderBy(k => k))
{
reportAll += $"{id} {occup[id]} {portionL[id]} {portionR[id]} {energy[id]}\n";
// Move bound state prob.s to output directory for reference.
(RPath? data, RPath? coord, RPath? fld, RPath? v) =
NnAgent.GetCoordAndDat(NNPath, NnAgent.NnProbFileEntry(NnAgent.BandType.X1, id));
(RPath? dataNew, RPath? coordNew, _, RPath? vNew) =
NnAgent.GetCoordAndDat(NnDQDReportPath, NnAgent.NnProbFileEntry(NnAgent.BandType.X1, id), true);
(_, _, RPath? fldLUNew, _) = NnAgent.GetCoordAndDat(NnDQDReportPath, $"LU_" + NnAgent.NnProbFileEntry(NnAgent.BandType.X1, lUSpecCount), true);
(_, _, RPath? fldRUNew, _) = NnAgent.GetCoordAndDat(NnDQDReportPath, $"RU_" + NnAgent.NnProbFileEntry(NnAgent.BandType.X1, rUSpecCount), true);
(_, _, RPath? fldLDNew, _) = NnAgent.GetCoordAndDat(NnDQDReportPath, $"LD_" + NnAgent.NnProbFileEntry(NnAgent.BandType.X1, lDSpecCount), true);
(_, _, RPath? fldRDNew, _) = NnAgent.GetCoordAndDat(NnDQDReportPath, $"RD_" + NnAgent.NnProbFileEntry(NnAgent.BandType.X1, rDSpecCount), true);
if (data == null || coord == null || fld == null || v == null ||
dataNew == null || coordNew == null || vNew == null ||
fldLUNew == null || fldRUNew == null || fldLDNew == null || fldRDNew == null)
{
continue;
}
// Categorize bound states according to their side and spin
if (portionL[id] > portion)
{
File.Copy(data, dataNew);
File.Copy(coord, coordNew);
File.Copy(v, vNew);
if (portionSpin[id] > 0.5)
{
specLU.Add((id, energy[id]));
