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()
{
// 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);
}