PAOFLOW.transport.grid.egrid#

Functions#

initialize_energy_grid(emin, emax, ne, carriers)

Initialize a linear energy grid for transport calculations.

Module Contents#

PAOFLOW.transport.grid.egrid.initialize_energy_grid(emin, emax, ne, carriers)[source]#

Initialize a linear energy grid for transport calculations.

Parameters:

  • emin (float) – Minimum energy (eV).

  • emax (float) – Maximum energy (eV).

  • ne (int) – Number of energy points.

  • carriers ({'electrons', 'phonons'}) – Whether this is for electronic or phononic transport.

Returns:

`egrid` – The energy grid values.

Return type:

ndarray of shape (ne,)

Notes

For ‘phonons’, the first energy is replaced with a small positive value to avoid numerical singularities at E = 0:

egrid[0] = egrid[1] / 100.0