tbplas.Config
- class tbplas.Config
Class for representing TBPM parameters.
- generic['Bessel_max']
Maximum number of Bessel functions. Default value: 100
- Type:
int
- generic['Bessel_precision']
Bessel function precision cut-off. Default value: 1.0e-14
- Type:
float
- generic['beta']
Value for 1/kBT in 1/eV. Default value: 1 / (kB * 300).
- Type:
float
- generic['mu']
Chemical potential in eV. Default value: 0.
- Type:
float
- generic['correct_spin']
If True, results are corrected for spin-degeneracy. Default value: False.
- Type:
bool
- generic['nr_ran_samples']
Number of random initial wave functions. Default value: 1
- Type:
int
- generic['nr_time_steps']
Number of time steps. Default value: 1024
- Type:
int
- generic['seed']
Seed for random wave function generation. Default value: 1337.
- Type:
int
- generic['wfn_check_steps']
Check the wave function for divergence after each number of steps. Default value: 128.
- Type:
int
- generic['wfn_check_thr']
Threshold for checking divergence of wave function. If the difference of norm is larger than this value, errors will be raised. Default value: 1.0e-9
- Type:
float
- generic['Fermi_cheb_precision']
Precision cut-off of Fermi-Dirac distribution. Default value: 1.0e-12
- Type:
float
- generic['nr_Fermi_fft_steps']
Maximum number of Fermi-Dirac distribution FFT steps, must be power of two. Default value: 2**15
- Type:
int
- LDOS['site_indices']
Site indices for LDOS calculation. Default value: [0]. There is no limit for the number of sites for TBPM. However, the Haydock recursion method accepts only one site.
- Type:
List[int]
- LDOS['wf_weights']
Wave function weights for LDOS calculation. Default value: [1.0]. It seems that this parameter is no longer in use.
- Type:
List[float]
- LDOS['delta']
Parameter of infinitesimal in eV. Default value: 0.01.
- Type:
float
- LDOS['recursion_depth']
Recursion depth of Haydock method. Default value: 2000
- Type:
int
- dyn_pol['background_dielectric_constant']
Relative background dielectric constant. Default value: 1.0.
- Type:
float
- dyn_pol['coulomb_constant']
Scaling factor for Coulomb potential. Default value: 1.0
- Type:
float
- dyn_pol['q_points']
Cartesian coordinates of q-points in 1/nm. Default value: [[1., 0., 0.]].
- Type:
List[Tuple[float, float, float]]
- DC_conductivity['energy_limits']
Minimum and maximum of energy window for DC conductivity in eV. Default value: [-0.5, 0.5].
- Type:
Tuple[float, float]
- dckb['energies']
List of chemical potentials to calculate Hall conductivity in eV. Default value: [-0.2, 0.2] with energy step of 0.01 eV
- Type:
List[float]
- dckb['n_kernel']
Number of kernels in Kernel Polynomial Method(KPM). Default value: 2048
- Type:
int
- dckb['direction']
1 gives XX, 2 gives XY conductivity. Default value: 1
- Type:
int
- dckb['ne_integral']
Number of integral steps. Default value: 2048
- Type:
int
- quasi_eigenstates['energies']
List of energies of quasi-eigenstates in eV. Default value: [-0.1, 0., 0.1].
- Type:
List[float]
- _legal_params
names of legal parameters, reserved for checking purposes. DO NOT CHANGE IT!
- Type:
Dict[str, set]
- __init__() None
Methods
__init__()Check the sanity of parameters.
Set up self._legal_params.
set_temperature([temperature])Set temperature.
- __init__() None
- check_params() None
Check the sanity of parameters.
- Returns:
None
- Raises:
ValueError – if illegal parameters are detected.
- set_legal_params() None
Set up self._legal_params.
- Returns:
None
- set_temperature(temperature: float = 300.0) None
Set temperature.
- Parameters:
temperature – temperature in Kelvin
- __weakref__
list of weak references to the object (if defined)