static void Calculate_1D_Band_Structure(Dictionary<string, object> inputs)
{
OneD_ThomasFermiPoisson.Experiment exp_init = new OneD_ThomasFermiPoisson.Experiment();
Console.WriteLine("Performing density dopent calculation");
Dictionary<string, object> inputs_init = new Dictionary<string, object>();
if ((int)(double)inputs["dim"] != 1)
{
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("_1d")).ToDictionary(dict => dict.Key.Remove(dict.Key.Length - 3), dict => dict.Value);
inputs_init.Add("BandStructure_File", inputs["BandStructure_File"]);
inputs_init.Add("output_suffix", "_1d.dat");
inputs_init.Add("T", inputs["T"]);
}
else
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("")).ToDictionary(dict => dict.Key, dict => dict.Value);
// Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs_init, "Input_Parameters_1D.txt");
exp_init.Initialise(inputs_init);
exp_init.Run();
inputs.Add("Carrier_Density", exp_init.Carrier_Density);
inputs.Add("Dopent_Density", exp_init.Dopent_Density);
inputs.Add("Chemical_Potential", exp_init.Chemical_Potential);
inputs.Add("nz_pot_1d", inputs_init["nz"]);
inputs.Add("zmin_pot_1d", inputs_init["zmin"]);
inputs.Add("zmax_pot_1d", inputs_init["zmax"]);
// get the frozen out surface charge at 70K
if (!inputs.ContainsKey("surface_charge")) inputs.Add("surface_charge", exp_init.Surface_Charge(70.0));
else Console.WriteLine("Surface charge set from Input_Parameters.txt to " + ((double)inputs["surface_charge"]).ToString());
Console.WriteLine("Calculated 1D density for dopents");
if ((int)(double)inputs["dim"] == 2)
{
// create a scaled data file containing the dopent density
double scaling_factor = ((double)inputs["ny"] * (double)inputs["dy"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
Input_Band_Structure.Expand_BandStructure(exp_init.Dopent_Density, (int)(double)inputs["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D_dopents.dat", (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / ((double)inputs["ny_1d"] - 1.0), scaling_factor * (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / 2.0, scaling_factor * Geom_Tool.Get_Zmin(exp_init.Layers));
}
else if ((int)(double)inputs["dim"] == 3)
{
// this is a scaled version for the dopents!
double y_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["ny"] * (double)inputs["dy"]);
double z_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
// extract the dopent layer (leaving the top and bottom set to zero)
int dopent_min = -1;
int dopent_max = -2;
ILayer dopent_layer = exp_init.Layers[0];
for (int i = 0; i < exp_init.Layers.Length; i++)
if (exp_init.Layers[i].Donor_Conc != 0.0 || exp_init.Layers[i].Acceptor_Conc != 0)
{
dopent_layer = exp_init.Layers[i];
dopent_min = (int)Math.Round((dopent_layer.Zmin - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
dopent_max = (int)Math.Round((dopent_layer.Zmax - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
}
Band_Data tmp_dop_dens_1D = new Band_Data(dopent_max - dopent_min, 0.0);
for (int i = dopent_min + 1; i < dopent_max - 1; i++)
tmp_dop_dens_1D.vec[i - dopent_min] = exp_init.Dopent_Density.Spin_Summed_Data.vec[i];
// and expand into the correct data structure
Band_Data tmp_dop_dens = Input_Band_Structure.Expand_BandStructure(tmp_dop_dens_1D.vec, (int)(double)inputs["nx_1d"], (int)(double)inputs["ny_1d"]);
tmp_dop_dens.Save_3D_Data("dens_3D_dopents.dat", (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / ((double)inputs["nx_1d"] - 1.0), y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / ((double)inputs["ny_1d"] - 1.0), z_scaling * (double)inputs["dz_1d"], -1.0 * (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / 2.0, -1.0 * y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / 2.0, z_scaling * dopent_layer.Zmin);
Console.WriteLine("Saved 1D dopent density");
}
}
static void Main(string[] args)
{
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Console.WriteLine("Program starting");
Console.WriteLine("Loading input parameters from file");
Dictionary<string, object> inputs = new Dictionary<string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Input_Parameters.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Console.WriteLine("Input parameters loaded");
// read in the value of vsg to be used
Console.WriteLine("Enter split gate voltage");
inputs["split_V"] = double.Parse(Console.ReadLine());
Console.WriteLine("Setting \"split_V\" to " + ((double)inputs["split_V"]).ToString() + "V");
// check to make sure it's negative
if ((double)inputs["split_V"] > 0)
{
Console.WriteLine("\"split_V\" has been set positive at " + ((double)inputs["split_V"]).ToString() + "V. Are you sure you want to do this?");
Console.ReadKey();
}
// temporarily, just set the output suffix to something boring
inputs.Add("output_suffix", ".dat");
// initialise the band structure experiment
Experiment exp = new Experiment();
OneD_ThomasFermiPoisson.Experiment exp_init = new OneD_ThomasFermiPoisson.Experiment();
Console.WriteLine("Performing density dopent calculation");
Dictionary<string, object> inputs_init = new Dictionary<string, object>();
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("_1d")).ToDictionary(dict => dict.Key.Remove(dict.Key.Length - 3), dict => dict.Value);
inputs_init.Add("BandStructure_File", inputs["BandStructure_File"]);
inputs_init.Add("T", inputs["T"]);
inputs_init.Add("output_suffix", "_1d.dat");
exp_init.Initialise(inputs_init);
exp_init.Run();
inputs.Add("SpinResolved_Density", exp_init.Carrier_Density);
inputs.Add("Dopent_Density", exp_init.Dopent_Density);
inputs.Add("Chemical_Potential", exp_init.Chemical_Potential);
inputs.Add("nz_pot_1d", inputs_init["nz"]);
inputs.Add("zmin_pot_1d", inputs_init["zmin"]);
inputs.Add("zmax_pot_1d", inputs_init["zmax"]);
// get the frozen out surface charge at 70K
if (!inputs.ContainsKey("surface_charge")) inputs.Add("surface_charge", exp_init.Surface_Charge(70.0));
else Console.WriteLine("Surface charge set from Input_Parameters.txt to " + ((double)inputs["surface_charge"]).ToString());
Console.WriteLine("Calculated 1D density for dopents");
// this is a scaled version for the dopents!
double y_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["ny"] * (double)inputs["dy"]);
double z_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
// extract the dopent layer (leaving the top and bottom set to zero)
int dopent_min = -1;
int dopent_max = -2;
ILayer dopent_layer = exp_init.Layers[0];
for (int i = 0; i < exp_init.Layers.Length; i++)
if (exp_init.Layers[i].Donor_Conc != 0.0 || exp_init.Layers[i].Acceptor_Conc != 0)
{
dopent_layer = exp_init.Layers[i];
dopent_min = (int)Math.Round((dopent_layer.Zmin - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
dopent_max = (int)Math.Round((dopent_layer.Zmax - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
}
Band_Data tmp_dop_dens_1D = new Band_Data(dopent_max - dopent_min, 0.0);
for (int i = dopent_min + 1; i < dopent_max - 1; i++)
tmp_dop_dens_1D.vec[i - dopent_min] = exp_init.Dopent_Density.Spin_Summed_Data.vec[i];
// and expand into the correct data structure
Band_Data tmp_dop_dens = Input_Band_Structure.Expand_BandStructure(tmp_dop_dens_1D.vec, (int)(double)inputs["nx_1d"], (int)(double)inputs["ny_1d"]);
tmp_dop_dens.Save_3D_Data("dens_3D_dopents.dat", (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / ((double)inputs["nx_1d"] - 1.0), y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / ((double)inputs["ny_1d"] - 1.0), z_scaling * (double)inputs["dz_1d"], -1.0 * (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / 2.0, -1.0 * y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / 2.0, z_scaling * dopent_layer.Zmin);
Console.WriteLine("Saved 1D dopent density");
Console.WriteLine("Starting experiment");
exp.Initialise(inputs);
Console.WriteLine("Experiment initialised");
exp.Run();
Console.WriteLine("Experiment complete");
}
static void Main(string[] args)
{
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Dictionary<string, object> inputs = new Dictionary<string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, args[1]);
int no_sims = 1;
bool batch_run = false;
if (inputs.ContainsKey("batch_run"))
batch_run = (bool)inputs["batch_run"];
if (inputs.ContainsKey("no_sims"))
no_sims = (int)(double)inputs["no_sims"];
// get the sim_id for the first run
// this is set using the first console input argumen
int first_sim;
if (!int.TryParse(args[0], out first_sim))
throw new ArgumentException("Error - an integer simulation index must be specified in as the first input argument! If not running in batch mode, this should be 0");
if (!inputs.ContainsKey("dim"))
throw new KeyNotFoundException("Error - you must define the dimensionality of the system you want to solve!");
int dim = (int)(double)inputs["dim"];
Calculate_1D_Band_Structure(inputs);
for (int sim_id = first_sim; sim_id < first_sim + no_sims; sim_id++)
{
inputs["sim_id"] = sim_id;
IExperiment exp;
if (batch_run)
Prepare_Batch_Inputs(inputs, sim_id);
switch (dim)
{
case 1:
exp = new OneD_ThomasFermiPoisson.Experiment();
break;
case 2:
exp = new TwoD_ThomasFermiPoisson.Experiment();
break;
case 3:
exp = new ThreeD_SchrodingerPoissonSolver.Experiment();
break;
default:
throw new ArgumentException("Error - Requested dimension for the system dim = " + dim.ToString() + " not supported!");
}
exp.Initialise(inputs);
exp.Run();
}
}
static void Main(string[] args)
{
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Console.WriteLine("Program starting");
Console.WriteLine("Loading input parameters from file");
Dictionary <string, object> inputs = new Dictionary <string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Input_Parameters.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Console.WriteLine("Input parameters loaded");
// read in the value of vsg to be used
Console.WriteLine("Enter split gate voltage");
inputs["split_V"] = double.Parse(Console.ReadLine());
Console.WriteLine("Setting \"split_V\" to " + ((double)inputs["split_V"]).ToString() + "V");
// check to make sure it's negative
if ((double)inputs["split_V"] > 0)
{
Console.WriteLine("\"split_V\" has been set positive at " + ((double)inputs["split_V"]).ToString() + "V. Are you sure you want to do this?");
Console.ReadKey();
}
// temporarily, just set the output suffix to something boring
inputs.Add("output_suffix", ".dat");
// initialise the band structure experiment
Experiment exp = new Experiment();
OneD_ThomasFermiPoisson.Experiment exp_init = new OneD_ThomasFermiPoisson.Experiment();
Console.WriteLine("Performing density dopent calculation");
Dictionary <string, object> inputs_init = new Dictionary <string, object>();
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("_1d")).ToDictionary(dict => dict.Key.Remove(dict.Key.Length - 3), dict => dict.Value);
inputs_init.Add("BandStructure_File", inputs["BandStructure_File"]);
inputs_init.Add("T", inputs["T"]);
inputs_init.Add("output_suffix", "_1d.dat");
exp_init.Initialise(inputs_init);
exp_init.Run();
inputs.Add("SpinResolved_Density", exp_init.Carrier_Density);
inputs.Add("Dopent_Density", exp_init.Dopent_Density);
inputs.Add("Chemical_Potential", exp_init.Chemical_Potential);
inputs.Add("nz_pot_1d", inputs_init["nz"]);
inputs.Add("zmin_pot_1d", inputs_init["zmin"]);
inputs.Add("zmax_pot_1d", inputs_init["zmax"]);
// get the frozen out surface charge at 70K
if (!inputs.ContainsKey("surface_charge"))
{
inputs.Add("surface_charge", exp_init.Surface_Charge(70.0));
}
else
{
Console.WriteLine("Surface charge set from Input_Parameters.txt to " + ((double)inputs["surface_charge"]).ToString());
}
Console.WriteLine("Calculated 1D density for dopents");
// this is a scaled version for the dopents!
double y_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["ny"] * (double)inputs["dy"]);
double z_scaling = ((double)inputs["nx"] * (double)inputs["dx"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
// extract the dopent layer (leaving the top and bottom set to zero)
int dopent_min = -1;
int dopent_max = -2;
ILayer dopent_layer = exp_init.Layers[0];
for (int i = 0; i < exp_init.Layers.Length; i++)
{
if (exp_init.Layers[i].Donor_Conc != 0.0 || exp_init.Layers[i].Acceptor_Conc != 0)
{
dopent_layer = exp_init.Layers[i];
dopent_min = (int)Math.Round((dopent_layer.Zmin - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
dopent_max = (int)Math.Round((dopent_layer.Zmax - Geom_Tool.Get_Zmin(exp_init.Layers)) / (int)(double)inputs_init["dz"]);
}
}
Band_Data tmp_dop_dens_1D = new Band_Data(dopent_max - dopent_min, 0.0);
for (int i = dopent_min + 1; i < dopent_max - 1; i++)
{
tmp_dop_dens_1D.vec[i - dopent_min] = exp_init.Dopent_Density.Spin_Summed_Data.vec[i];
}
// and expand into the correct data structure
Band_Data tmp_dop_dens = Input_Band_Structure.Expand_BandStructure(tmp_dop_dens_1D.vec, (int)(double)inputs["nx_1d"], (int)(double)inputs["ny_1d"]);
tmp_dop_dens.Save_3D_Data("dens_3D_dopents.dat", (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / ((double)inputs["nx_1d"] - 1.0), y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / ((double)inputs["ny_1d"] - 1.0), z_scaling * (double)inputs["dz_1d"], -1.0 * (double)inputs["dx"] * ((double)inputs["nx"] + 1.0) / 2.0, -1.0 * y_scaling * (double)inputs["dy"] * ((double)inputs["ny"] + 1.0) / 2.0, z_scaling * dopent_layer.Zmin);
Console.WriteLine("Saved 1D dopent density");
Console.WriteLine("Starting experiment");
exp.Initialise(inputs);
Console.WriteLine("Experiment initialised");
exp.Run();
Console.WriteLine("Experiment complete");
}
static void Main(string[] args)
{
Console.WriteLine("Setting Centerspace key");
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Console.WriteLine("Program starting");
Console.WriteLine("Loading input parameters from file");
Dictionary<string, object> inputs = new Dictionary<string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Input_Parameters.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Console.WriteLine("Input parameters loaded");
////////////////////////////////////////////////
//
// EDITS FOR BATCH RUNS
//
////////////////////////////////////////////////
// read in the value of vsg to be used
Console.WriteLine("Enter split gate voltage");
// inputs["split_V"] = double.Parse(Console.ReadLine());
int index = int.Parse(args[0]);
int maxval = (int)(double)inputs["nVsg"];
int i1 = index % maxval;
int i2 = (index - i1) / maxval;
// split gate with bias
// double v1 = -0.5 - 0.25 * (double)i1;
// double v2 = -0.5 - 0.02 * (double)i2;
// if (v1 + v2 < -2.2 || v1 < v2)
// return;
// inputs["split_V1"] = v1;
// inputs["split_V2"] = v2;
// inputs["voltages"] = "{" + v1.ToString() + ", " + v2.ToString() + "}";
// Console.WriteLine("Setting \"split_V1\" to " + ((double)inputs["split_V1"]).ToString() + "V");
// Console.WriteLine("Setting \"split_V2\" to " + ((double)inputs["split_V2"]).ToString() + "V");
// inputs["top_V"] = 0.0;
// Console.WriteLine("Setting \"top_V\" to " + ((double)inputs["top_V"]).ToString() + "V");
// inputs["output_suffix"] = "_sg1" + ((double)inputs["split_V1"]).ToString("F2") + "_sg2" + ((double)inputs["split_V2"]).ToString("F2") + ".dat";
//top gated with constant side gate
double v1 = (double)inputs["sg_init"] + (double)inputs["dVsg"] * (double)i1;
inputs["split_V"] = v1;
Console.WriteLine("Setting \"split_V\" to " + ((double)inputs["split_V"]).ToString() + "V");
inputs["top_V"] = (double)inputs["tg_init"] + (double)inputs["dVtg"] * (double)i2;
Console.WriteLine("Setting \"top_V\" to " + ((double)inputs["top_V"]).ToString() + "V");
inputs["output_suffix"] = "_sg" + ((double)inputs["split_V"]).ToString("F3") + "_tg" + ((double)inputs["top_V"]).ToString("F3") + ".dat";
////////////////////////////////////////////////
inputs["voltages"] = "{" + v1.ToString() + ", " + v1.ToString() + "}";
// check to make sure it's negative
if ((double)inputs["split_V"] > 0)
{
Console.WriteLine("\"split_V\" has been set positive at " + ((double)inputs["split_V"]).ToString() + "V. Are you sure you want to do this?");
Console.ReadKey();
}
// initialise the band structure experiment
Experiment exp = new Experiment();
OneD_ThomasFermiPoisson.Experiment exp_init = new OneD_ThomasFermiPoisson.Experiment();
// check if we should start from a precalculated density
// consistency of band-structure, etc is the responsibility of the user...
//if (!(bool)inputs["hot_start"])
{
Console.WriteLine("Performing density dopent calculation");
Dictionary<string, object> inputs_init = new Dictionary<string, object>();
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("_1d")).ToDictionary(dict => dict.Key.Remove(dict.Key.Length - 3), dict => dict.Value);
inputs_init.Add("BandStructure_File", inputs["BandStructure_File"]);
inputs_init.Add("T", inputs["T"]);
// Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs_init, "Input_Parameters_1D.txt");
exp_init.Initialise(inputs_init);
exp_init.Run();
inputs.Add("Carrier_Density", exp_init.Carrier_Density);
inputs.Add("Dopent_Density", exp_init.Dopent_Density);
inputs.Add("Chemical_Potential", exp_init.Chemical_Potential);
inputs.Add("nz_pot_1d", inputs_init["nz"]);
inputs.Add("zmin_pot_1d", inputs_init["zmin"]);
inputs.Add("zmax_pot_1d", inputs_init["zmax"]);
// get the frozen out surface charge at 70K
if (!inputs.ContainsKey("surface_charge")) inputs.Add("surface_charge", exp_init.Surface_Charge(70.0));
else Console.WriteLine("Surface charge set from Input_Parameters.txt to " + ((double)inputs["surface_charge"]).ToString());
Console.WriteLine("Calculated 1D density for dopents");
//Input_Band_Structure.Expand_BandStructure(exp_init.Dopent_Density, (int)(double)inputs_init["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D_dopents.dat", (double)inputs["dy"] * (double)inputs["ny"] / (double)inputs_init["ny_1d"], (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * (double)inputs["ny"] / 2.0, Geom_Tool.Get_Zmin(exp_init.Layers));
// this is a scaled version for the dopents!
double scaling_factor = ((double)inputs["ny"] * (double)inputs["dy"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
Input_Band_Structure.Expand_BandStructure(exp_init.Dopent_Density, (int)(double)inputs["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D_dopents.dat", (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / ((double)inputs["ny_1d"] - 1.0), scaling_factor * (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / 2.0, scaling_factor * Geom_Tool.Get_Zmin(exp_init.Layers));
// Input_Band_Structure.Expand_BandStructure(exp_init.Carrier_Density, (int)(double)inputs_init["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D.dat", (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / ((double)inputs_init["ny_1d"] - 1.0), (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / 2.0, Geom_Tool.Get_Zmin(exp_init.Layers));
Console.WriteLine("Saved 1D dopent density");
}
if ((bool)inputs["batch_run"])
{
Run_Multiple_SGs(inputs);
}
else
{
Console.WriteLine("Starting experiment");
exp.Initialise(inputs);
// check that the dz_pot are the same for both simulations as this is needed for the interpolation of SpinResolved_Density
if (!(bool)inputs["hot_start"] && exp_init.Dz_Pot != exp.Dz_Pot)
throw new Exception("Error - the dz values for the potentials must be the same for \"Input_Parameters.txt\" and \"Input_Parameters_1D.txt\"");
Console.WriteLine("Experiment initialised");
exp.Run();
Console.WriteLine("Experiment complete");
}
}
static void Main(string[] args)
{
Console.WriteLine("Setting Centerspace key");
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Console.WriteLine("Program starting");
Console.WriteLine("Loading input parameters from file");
Dictionary <string, object> inputs = new Dictionary <string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Input_Parameters.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Console.WriteLine("Input parameters loaded");
////////////////////////////////////////////////
//
// EDITS FOR BATCH RUNS
//
////////////////////////////////////////////////
// read in the value of vsg to be used
Console.WriteLine("Enter split gate voltage");
// inputs["split_V"] = double.Parse(Console.ReadLine());
int index = int.Parse(args[0]);
int maxval = (int)(double)inputs["nVsg"];
int i1 = index % maxval;
int i2 = (index - i1) / maxval;
// split gate with bias
// double v1 = -0.5 - 0.25 * (double)i1;
// double v2 = -0.5 - 0.02 * (double)i2;
// if (v1 + v2 < -2.2 || v1 < v2)
// return;
// inputs["split_V1"] = v1;
// inputs["split_V2"] = v2;
// inputs["voltages"] = "{" + v1.ToString() + ", " + v2.ToString() + "}";
// Console.WriteLine("Setting \"split_V1\" to " + ((double)inputs["split_V1"]).ToString() + "V");
// Console.WriteLine("Setting \"split_V2\" to " + ((double)inputs["split_V2"]).ToString() + "V");
// inputs["top_V"] = 0.0;
// Console.WriteLine("Setting \"top_V\" to " + ((double)inputs["top_V"]).ToString() + "V");
// inputs["output_suffix"] = "_sg1" + ((double)inputs["split_V1"]).ToString("F2") + "_sg2" + ((double)inputs["split_V2"]).ToString("F2") + ".dat";
//top gated with constant side gate
double v1 = (double)inputs["sg_init"] + (double)inputs["dVsg"] * (double)i1;
inputs["split_V"] = v1;
Console.WriteLine("Setting \"split_V\" to " + ((double)inputs["split_V"]).ToString() + "V");
inputs["top_V"] = (double)inputs["tg_init"] + (double)inputs["dVtg"] * (double)i2;
Console.WriteLine("Setting \"top_V\" to " + ((double)inputs["top_V"]).ToString() + "V");
inputs["output_suffix"] = "_sg" + ((double)inputs["split_V"]).ToString("F3") + "_tg" + ((double)inputs["top_V"]).ToString("F3") + ".dat";
////////////////////////////////////////////////
inputs["voltages"] = "{" + v1.ToString() + ", " + v1.ToString() + "}";
// check to make sure it's negative
if ((double)inputs["split_V"] > 0)
{
Console.WriteLine("\"split_V\" has been set positive at " + ((double)inputs["split_V"]).ToString() + "V. Are you sure you want to do this?");
Console.ReadKey();
}
// initialise the band structure experiment
Experiment exp = new Experiment();
OneD_ThomasFermiPoisson.Experiment exp_init = new OneD_ThomasFermiPoisson.Experiment();
// check if we should start from a precalculated density
// consistency of band-structure, etc is the responsibility of the user...
//if (!(bool)inputs["hot_start"])
{
Console.WriteLine("Performing density dopent calculation");
Dictionary <string, object> inputs_init = new Dictionary <string, object>();
inputs_init = inputs.Where(s => s.Key.ToLower().EndsWith("_1d")).ToDictionary(dict => dict.Key.Remove(dict.Key.Length - 3), dict => dict.Value);
inputs_init.Add("BandStructure_File", inputs["BandStructure_File"]);
inputs_init.Add("T", inputs["T"]);
// Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs_init, "Input_Parameters_1D.txt");
exp_init.Initialise(inputs_init);
exp_init.Run();
inputs.Add("Carrier_Density", exp_init.Carrier_Density);
inputs.Add("Dopent_Density", exp_init.Dopent_Density);
inputs.Add("Chemical_Potential", exp_init.Chemical_Potential);
inputs.Add("nz_pot_1d", inputs_init["nz"]);
inputs.Add("zmin_pot_1d", inputs_init["zmin"]);
inputs.Add("zmax_pot_1d", inputs_init["zmax"]);
// get the frozen out surface charge at 70K
if (!inputs.ContainsKey("surface_charge"))
{
inputs.Add("surface_charge", exp_init.Surface_Charge(70.0));
}
else
{
Console.WriteLine("Surface charge set from Input_Parameters.txt to " + ((double)inputs["surface_charge"]).ToString());
}
Console.WriteLine("Calculated 1D density for dopents");
//Input_Band_Structure.Expand_BandStructure(exp_init.Dopent_Density, (int)(double)inputs_init["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D_dopents.dat", (double)inputs["dy"] * (double)inputs["ny"] / (double)inputs_init["ny_1d"], (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * (double)inputs["ny"] / 2.0, Geom_Tool.Get_Zmin(exp_init.Layers));
// this is a scaled version for the dopents!
double scaling_factor = ((double)inputs["ny"] * (double)inputs["dy"]) / ((double)inputs["nz"] * (double)inputs["dz"]);
Input_Band_Structure.Expand_BandStructure(exp_init.Dopent_Density, (int)(double)inputs["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D_dopents.dat", (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / ((double)inputs["ny_1d"] - 1.0), scaling_factor * (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / 2.0, scaling_factor * Geom_Tool.Get_Zmin(exp_init.Layers));
// Input_Band_Structure.Expand_BandStructure(exp_init.Carrier_Density, (int)(double)inputs_init["ny_1d"]).Spin_Summed_Data.Save_2D_Data("dens_2D.dat", (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / ((double)inputs_init["ny_1d"] - 1.0), (double)inputs_init["dz"], -1.0 * (double)inputs["dy"] * ((double)inputs["ny"] + 2.0) / 2.0, Geom_Tool.Get_Zmin(exp_init.Layers));
Console.WriteLine("Saved 1D dopent density");
}
if ((bool)inputs["batch_run"])
{
Run_Multiple_SGs(inputs);
}
else
{
Console.WriteLine("Starting experiment");
exp.Initialise(inputs);
// check that the dz_pot are the same for both simulations as this is needed for the interpolation of SpinResolved_Density
if (!(bool)inputs["hot_start"] && exp_init.Dz_Pot != exp.Dz_Pot)
{
throw new Exception("Error - the dz values for the potentials must be the same for \"Input_Parameters.txt\" and \"Input_Parameters_1D.txt\"");
}
Console.WriteLine("Experiment initialised");
exp.Run();
Console.WriteLine("Experiment complete");
}
}
static void Main(string[] args)
{
// set nmath license key
CenterSpace.NMath.Core.NMathConfiguration.LicenseKey = License.NMath_License_Key;
Dictionary<string, object> inputs = new Dictionary<string, object>();
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, "Solver_Config.txt");
Inputs_to_Dictionary.Add_Input_Parameters_to_Dictionary(ref inputs, args[1]);
int no_runs = 1;
bool batch_run = false;
if (inputs.ContainsKey("batch_run"))
batch_run = (bool)inputs["batch_run"];
if (inputs.ContainsKey("no_runs"))
no_runs = (int)(double)inputs["no_runs"];
int first_run = 0;
if (args.Length != 0)
first_run = int.Parse(args[0]);
if (!inputs.ContainsKey("dim"))
throw new KeyNotFoundException("Error - you must define the dimensionality of the system you want to solve!");
int dim = (int)(double)inputs["dim"];
Calculate_1D_Band_Structure(inputs);
for (int batch_no = first_run; batch_no < first_run + no_runs; batch_no++)
{
inputs["batch_no"] = batch_no;
IExperiment exp;
if (batch_run)
Prepare_Batch_Inputs(inputs, batch_no);
switch (dim)
{
case 1:
exp = new OneD_ThomasFermiPoisson.Experiment();
break;
case 2:
exp = new TwoD_ThomasFermiPoisson.Experiment();
break;
case 3:
exp = new ThreeD_SchrodingerPoissonSolver.Experiment();
break;
default:
throw new ArgumentException("Error - Requested dimension for the system dim = " + dim.ToString() + " not supported!");
}
exp.Initialise(inputs);
exp.Run();
}
}
