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 Run_Multiple_SGs(Dictionary <string, object> dict)
{
TwoD_ThomasFermiPoisson.Experiment exp;
int init = (int)(double)dict["init_val"];
int final = (int)(double)dict["final_val"];
double interval = (double)dict["interval"];
// and set an integer value for the split gate voltage.... this will be used in the save file names
double split_V_init = (double)dict["split_V"];
// set the dictionary values equal to the values we're going to use in the simulation loop
// int vtg_start = init;
// int vtg_end = final;
int vtg_start = init;
int vtg_end = final;
int no_vsg = (int)(double)dict["no_Vsg"];
double delta_vsg = (double)dict["delta_Vsg"];
for (int i = 0; i < no_vsg; i++)
{
double split_V = split_V_init + (double)i * delta_vsg;
// generate null raw data
string[] tmp_data = new string[(int)(double)dict["ny_dens"] * (int)(double)dict["nz_dens"]];
for (int k = 0; k < tmp_data.Length; k++)
{
tmp_data[k] = "0";
}
// set starting file name
dict["spin_up_file"] = "dens_2D_up_sg" + split_V.ToString("F3") + "_tg" + ((double)(vtg_start - 1) * interval).ToString("F3") + ".dat";
dict["spin_down_file"] = "dens_2D_down_sg" + split_V.ToString("F3") + "_tg" + ((double)(vtg_start - 1) * interval).ToString("F3") + ".dat";
// and write data there
if (!File.Exists((string)dict["spin_up_file"]))
{
File.WriteAllLines((string)dict["spin_up_file"], tmp_data);
}
if (!File.Exists((string)dict["spin_down_file"]))
{
File.WriteAllLines((string)dict["spin_down_file"], tmp_data);
}
File.WriteAllLines((string)dict["surface_charge_file"], new string[] { ((double)dict["surface_charge"]).ToString() });
for (int j = vtg_start; j < vtg_end + 1; j++)
{
exp = new Experiment();
double top_V = (double)j * interval;
dict["top_V"] = top_V;
dict["split_V"] = split_V;
dict["spin_up_file"] = "dens_2D_up_sg" + split_V.ToString("F3") + "_tg" + ((double)(j - 1) * interval).ToString("F3") + ".dat";
dict["spin_down_file"] = "dens_2D_down_sg" + split_V.ToString("F3") + "_tg" + ((double)(j - 1) * interval).ToString("F3") + ".dat";
exp.Initialise(dict);
Console.WriteLine("Experiment initialised for sg = " + ((double)dict["split_V"]).ToString() + "V, tg = " + ((double)dict["top_V"]).ToString() + "V");
exp.Run();
// File.Copy("dens_2D_up_raw.dat", "dens_2D_up_sg" + i.ToString("0000") + "_tg" + ((double)dict["top_V"] * 100).ToString("0000") + ".dat", true);
// File.Copy("dens_2D_down_raw.dat", "dens_2D_down_sg" + i.ToString("0000") + "_tg" + ((double)dict["top_V"] * 100).ToString("0000") + ".dat", true);
// File.Copy("energies.dat", "energies_sg" + i.ToString("0000") + "_tg" + ((double)dict["top_V"] * 100).ToString("0000") + ".dat", true);
// File.Copy("split_gate_final.pg6", "split_gate_final_sg" + i.ToString("0000") + "_tg" + ((double)dict["top_V"] * 100).ToString("0000") + ".pg6", true);
File.Copy("bare_pot.dat", "bare_pot_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("potential.dat", "pot_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("dens_2D_up_raw.dat", "dens_2D_up_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("dens_2D_down_raw.dat", "dens_2D_down_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("energies.dat", "energies_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("xc_pot.dat", "xc_pot_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("pot_KS.dat", "pot_KS_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("ks_ke.dat", "ks_ke_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".dat", true);
File.Copy("split_gate_final.pg6", "split_gate_final_sg" + split_V.ToString("F3") + "_tg" + top_V.ToString("F3") + ".pg6", true);
Console.WriteLine("Experiment complete");
}
}
}
public TwoD_EffectiveBandSolver(Experiment exp)
: this(exp, Carrier.electron)
{
}
public TwoD_EffectiveBandSolver(Experiment exp, Carrier carrier_type)
: base(exp, carrier_type)
{
tx = -0.5 * Physics_Base.hbar * Physics_Base.hbar / (mass * dx * dx);
ty = -0.5 * Physics_Base.hbar * Physics_Base.hbar / (mass * dy * dy);
}
public TwoD_ThomasFermiSolver(Experiment exp)
: this(exp, Carrier.electron)
{
}
public TwoD_DFTSolver(Experiment exp)
: this(exp, Carrier.electron)
{
}