Easy Parameter Setting

It is useful to have every parameter in a single dictionary to be able to control everything easier. Also, having simple key-value pairs for every parameter instead of constructing each by hand makes setting up pipelines much easier.

To make your parameters out of a single dictionary and somewhat more easily, you can use elecboltz.easy_params. For example:

import elecboltz
params = elecboltz.easy_params({
    'a': 3.75,
    'b': 3.75,
    'c': 13.2,
    'energy_scale': 160,
    'band_params': {'mu': -0.8243, 't': 1, 'tp':-0.1364,
                    'tpp': 0.0682, 'tz': 0.0651},
    'scattering_models': ['isotropic', 'cos2phi'],
    'scattering_params': {'gamma_0': 12.595, 'gamma_k': 63.823, 'power': 12.0},
    'resolution': 41,
    'domain_size': [1.0, 1.0, 2.0]
    'periodic': 2
    'field': [0.0, 0.0, 1.0]
})
band = elecboltz.BandStructure(**params)
band.discretize()
cond = elecboltz.Conductivity(**params)
cond.calculate()

Here, we have just calculated the coonductivity of Nd-LSCO using a tight-binding model. By default, easy_params generates band structures using a tight-binding model inferred from the parameters given in 'band_params'. Since constructing the scattering function by hand every time can be tedious (especially since there are only a handful of them that are used frequently), 'scattering_models' and 'scattering_params' are provided to automatically make the functions based on the information.

For more details on easy_params, see the API documentation.