public override bool Run()
{
// get temperatures to run the experiment at
double[] run_temps = Freeze_Out_Temperatures();
double target_temp = temperature;
// run experiment using Thomas-Fermi solver
for (int i = 0; i < run_temps.Length; i++)
{
current_temperature = run_temps[i];
this.temperature = current_temperature;
if (surface_charge.ContainsKey(current_temperature))
{
no_dft = false;
continue;
}
OneD_ThomasFermiSolver dens_solv = new OneD_ThomasFermiSolver(this, Dz_Pot, Zmin_Pot, Nz_Pot);
dens_solv.DFT_Mixing_Parameter = 0.0;
if (!Geom_Tool.GetLayer(layers, zmin_pot).Dopents_Frozen_Out(current_temperature) && !fix_bottom_V)
{
boundary_conditions["bottom_V"] = dens_solv.Get_Chemical_Potential(zmin_pot, layers, current_temperature) / (Physics_Base.q_e * Physics_Base.energy_V_to_meVpzC);
}
// reset the converged flag for every temperature
converged = false;
if (dopents_calculated)
{
continue;
}
if (illuminated && i == run_temps.Length - 1)
{
for (int j = 0; j < dopent_charge_density.Spin_Summed_Data.Length - 1; j++)
{
double pos = Zmin_Pot + j * Dz_Pot;
dopent_charge_density.Spin_Up[j] = 0.5 * Physics_Base.q_e * (Geom_Tool.GetLayer(layers, pos).Donor_Conc - Geom_Tool.GetLayer(layers, pos).Acceptor_Conc);
dopent_charge_density.Spin_Down[j] = 0.5 * Physics_Base.q_e * (Geom_Tool.GetLayer(layers, pos).Donor_Conc - Geom_Tool.GetLayer(layers, pos).Acceptor_Conc);
}
}
converged = Run_Iteration_Routine(dens_solv, pois_solv, tol, max_iterations);
if (!converged)
{
temperature = target_temp;
no_dft = true;
return(converged);
}
// save the surface charge for this temperature
surface_charge.Add(current_temperature, pois_solv.Get_Surface_Charge(chem_pot, layers));
pois_solv.Reset();
}
if (!no_dft)
{
// reset the converged flag for the quantum calculation
converged = false;
// get the correct density solver
IOneD_Density_Solve dft_solv;
if (carrier_type == Carrier.electron || carrier_type == Carrier.hole)
{
dft_solv = new OneD_DFTSolver(this, carrier_type);
}
else if (carrier_type == Carrier.both)
{
dft_solv = new OneD_eh_DFTSolver(this);
}
else
{
throw new NotImplementedException();
}
dft_solv.DFT_Mixing_Parameter = 1.0; //NOTE: This method doesn't mix in the DFT potential, it is stable enough when V_xc is calculated every iteration
dft_solv.Zmin_Pot = zmin_pot; dft_solv.Dz_Pot = dz_pot;
// and then run the DFT solver at the base temperature
Console.WriteLine("Starting DFT calculation");
converged = Run_Iteration_Routine(dft_solv, pois_solv, tol, max_iterations);
pois_solv.Reset();
(Input_Band_Structure.Get_BandStructure_Grid(layers, dz_pot, nz_pot, zmin_pot) - chem_pot).Save_Data("potential" + output_suffix);
}
// calculate the density of the negative and positive charges separately
double neg_dens = (from val in carrier_charge_density.Spin_Summed_Data.vec
where val < 0.0
select - 1.0e14 * val * dz_dens / Physics_Base.q_e).ToArray().Sum();
double pos_dens = (from val in carrier_charge_density.Spin_Summed_Data.vec
where val > 0.0
select 1.0e14 * val * dz_dens / Physics_Base.q_e).ToArray().Sum();
double unit_charge = -1.0 * Physics_Base.q_e;
if (pos_dens == 0.0)
{
Console.WriteLine("Electron carrier density at heterostructure interface: \t" + neg_dens.ToString("e3") + " cm^-2");
}
else if (neg_dens == 0.0)
{
Console.WriteLine("Hole carrier density at heterostructure interface: \t" + pos_dens.ToString("e3") + " cm^-2");
unit_charge = Physics_Base.q_e;
}
else
{
Console.WriteLine("WARNING! Carriers of both charges found on the interface");
Console.WriteLine("Electron density at heterostructure interface: \t" + neg_dens.ToString("e3") + " cm^-2");
Console.WriteLine("Hole density at heterostructure interface: \t" + pos_dens.ToString("e3") + " cm^-2");
}
// there is no iteration timeout for the 1D solver so if it gets to this point the solution will definitely have converged
Close(unit_charge, converged, max_iterations);
return(converged);
}
public override bool Run()
{
if (!initialise_from_restart)
{
// calculate the bare potential
Console.WriteLine("Calculating bare potential");
chem_pot = Physics_Base.q_e * pois_solv.Get_Potential(0.0 * carrier_charge_density.Spin_Summed_Data);
Console.WriteLine("Saving bare potential");
(Input_Band_Structure.Get_BandStructure_Grid(layers, dx_dens, dy_dens, dz_dens, nx_dens, ny_dens, nz_dens, xmin_dens, ymin_dens, zmin_dens) - chem_pot).Save_Data("bare_pot.dat");
Console.WriteLine("Bare potential saved");
//if the initial carrier density was not zero, recalculate the chemical potential
if (carrier_charge_density.Spin_Summed_Data.Max() != 0.0 || carrier_charge_density.Spin_Summed_Data.Min() != 0.0)
{
chem_pot = Physics_Base.q_e * pois_solv.Get_Potential(carrier_charge_density.Spin_Summed_Data);
}
}
// get the dopent density from the Poisson equation
dopent_charge_density.Spin_Up = -0.5 * (chem_pot.Laplacian / Physics_Base.q_e + carrier_charge_density.Spin_Summed_Data);
dopent_charge_density.Spin_Down = -0.5 * (chem_pot.Laplacian / Physics_Base.q_e + carrier_charge_density.Spin_Summed_Data);
// ThreeD_ThomasFermiSolver dens_solv = new ThreeD_ThomasFermiSolver(this);
//ThreeD_EffectiveBandSolver dft_solv = new ThreeD_EffectiveBandSolver(this);
// TwoplusOneD_ThomasFermiSolver dft_solv = new TwoplusOneD_ThomasFermiSolver(this);
bool converged = false;
// start without dft if carrier density is empty
if (no_dft || carrier_charge_density.Spin_Summed_Data.Min() == 0.0)
{
dens_solv.DFT_Mixing_Parameter = 0.0;
}
else
{
dens_solv.DFT_Mixing_Parameter = dft_mixing_parameter;
}
// do preliminary run to correct for initial discretised form of rho_prime
if (initial_run)
{
converged = Run_Iteration_Routine(dens_solv, pois_solv, tol, initial_run_steps);
// and calculate the potential given the density from this initial run
pois_solv.Initiate_Poisson_Solver(device_dimensions, boundary_conditions);
chem_pot = Physics_Base.q_e * pois_solv.Get_Potential(carrier_charge_density.Spin_Summed_Data);
}
if (!converged || !initial_run)
//if(true)
{
int count = 0;
while (pot_init > tol_anneal && count < 20)
{
if (count != 0)
{
pois_solv.Initiate_Poisson_Solver(device_dimensions, boundary_conditions);
chem_pot = Physics_Base.q_e * pois_solv.Get_Potential(carrier_charge_density.Spin_Summed_Data);
}
// run the iteration routine!
converged = Run_Iteration_Routine(dens_solv, pois_solv, tol, max_iterations);
count++;
}
}
// save surface charge
StreamWriter sw = new StreamWriter("surface_charge.dat"); sw.WriteLine(boundary_conditions["surface"].ToString()); sw.Close();
// save eigen-energies
/*DoubleVector energies = dft_solv.Get_EnergyLevels(layers, chem_pot);
* StreamWriter sw_e = new StreamWriter("energies.dat");
* for (int i = 0; i < energies.Length; i++)
* sw_e.WriteLine(energies[i]);
* sw_e.Close();*/
dens_solv.Output(carrier_charge_density, "carrier_density.dat");
dens_solv.Output(carrier_charge_density - dens_solv.Get_ChargeDensity(layers, carrier_charge_density, dopent_charge_density, chem_pot), "density_error.dat");
(Input_Band_Structure.Get_BandStructure_Grid(layers, dx_dens, dy_dens, dz_dens, nx_dens, ny_dens, nz_dens, xmin_dens, ymin_dens, zmin_dens) - chem_pot).Save_Data("potential.dat");
Band_Data pot_exc = dens_solv.DFT_diff(carrier_charge_density) + dens_solv.Get_XC_Potential(carrier_charge_density);
pot_exc.Save_Data("xc_pot.dat");
(Input_Band_Structure.Get_BandStructure_Grid(layers, dx_dens, dy_dens, dz_dens, nx_dens, ny_dens, nz_dens, xmin_dens, ymin_dens, zmin_dens) - chem_pot + pot_exc).Save_Data("pot_KS.dat");
// Band_Data ks_ke = dft_solv.Get_KS_KE(layers, chem_pot);
// ks_ke.Save_Data("ks_ke.dat");
// clean up intermediate data files
File.Delete("phi.dat");
File.Delete("new_phi.dat");
File.Delete("x.dat");
File.Delete("y.dat");
File.Delete("gphi.dat");
File.Delete("car_dens.dat");
File.Delete("rho_prime.dat");
File.Delete("xc_pot.dat");
File.Delete("xc_pot_calc.dat");
File.Delete("pot.dat");
File.Delete("carrier_density.dat");
File.Delete("charge_density.dat");
File.Delete("potential.dat");
File.Delete("lap.dat");
Close(dens_solv.Unit_Charge, converged, max_iterations);
return(converged);
}
private void step_button_Click(object sender, EventArgs e)
{
dimension = 1;
conduction_band.Series["conduction_band_data"].Points.Clear();
conduction_band.Series["valence_band_data"].Points.Clear();
conduction_band.Series["x_data"].Points.Clear();
density.Series["car_dens_data"].Points.Clear();
density.Series["dop_dens_data"].Points.Clear();
density.Series["gphi_data"].Points.Clear();
int nz;
int i = int.Parse(count_no_label.Text);
if (!int.TryParse(nz1Dval.Text, out nz))
{
MessageBox.Show("Format of Nz for dopent potential is invalid");
return;
}
// initialise dopent experiment if the count is zero
if (i == 0)
{
exp1d = new OneD_ThomasFermiPoisson.Experiment();
car_dens = new SpinResolved_Data(nz);
dop_dens = new SpinResolved_Data(nz);
Dictionary <string, object> inputs_tmp = Create_Dictionary();
foreach (KeyValuePair <string, object> option in inputs_tmp)
{
inputs.Add(option.Key.Replace("_1d", ""), option.Value);
}
inputs["surface_charge"] = 0.0;
inputs["max_iterations"] = 0.0;
exp1d.Initialise(inputs);
}
converged = exp1d.Run();
ILayer[] layers = exp1d.Layers;
double dz = exp1d.Dz_Pot;
double zmin = exp1d.Zmin_Pot;
car_dens = exp1d.Carrier_Density;
dop_dens = exp1d.Dopent_Density;
Band_Data x = Physics_Base.q_e * exp1d.X;
Band_Data gphi = exp1d.GPhi;
chem_pot = (Input_Band_Structure.Get_BandStructure_Grid(layers, dz, nz, zmin) - exp1d.Chemical_Potential); // + x);
val_pot = (-1.0 * Input_Band_Structure.Get_BandStructure_Grid(layers, dz, nz, zmin) - exp1d.Chemical_Potential); // + x);
for (int j = 0; j < chem_pot.Length; j++)
{
double pos = zmin + dz * j;
conduction_band.Series["conduction_band_data"].Points.AddXY(pos, chem_pot[j]);
conduction_band.Series["valence_band_data"].Points.AddXY(pos, val_pot[j]);
conduction_band.Series["x_data"].Points.AddXY(pos, x[j]);
density.Series["car_dens_data"].Points.AddXY(pos, car_dens.Spin_Summed_Data[j]);
density.Series["dop_dens_data"].Points.AddXY(pos, dop_dens.Spin_Summed_Data[j]);
density.Series["gphi_data"].Points.AddXY(pos, gphi[j]);
}
Set_Plot_Axes(dens_xmin_val.Text, dens_xmax_val.Text, density.ChartAreas["ChartArea1"].AxisX);
Set_Plot_Axes(dens_ymin_val.Text, dens_ymax_val.Text, density.ChartAreas["ChartArea1"].AxisY);
Set_Plot_Axes(pot_xmin_val.Text, pot_xmax_val.Text, conduction_band.ChartAreas["ChartArea1"].AxisX);
Set_Plot_Axes(pot_ymin_val.Text, pot_ymax_val.Text, conduction_band.ChartAreas["ChartArea1"].AxisY);
conduction_band.Refresh();
density.Refresh();
this.count_no_label.Text = (i + 1).ToString();
this.temperature_val_label.Text = exp1d.Current_Temperature.ToString() + " K";
this.carrier_dopent_density_Text.Text = (from val in car_dens.Spin_Summed_Data.vec
where val < 0.0
select - 1.0e14 * val * dz / Physics_Base.q_e).ToArray().Sum().ToString("e3");
}