nanotools.dos module

This module defines the Dos class.

class nanotools.dos.Dos(dos=None, efermi=None, energy=None, interval=NOTHING, pdos_return: bool = False, orbA=None, orbL=None, orbM=None, pdos=None, resolution=<Quantity(0.025, 'electron_volt')>, transmission=None)[source]

Bases: Base

Dos class.

The Dos class stores density of states data. It is typically empty before a calculation. It gets overwritten during a DOS calculation.

dos

Density of states.

Examples:

dos = system.dos.dos

Type:: pint.registry.Quantity

efermi

efermi is the Fermi energy.

Examples:

ef = system.dos.efermi

Type:: pint.registry.Quantity

energy

Energies at which the DOS is computed.

Examples:

e = system.dos.energy

Type:: pint.registry.Quantity

interval

Interval on which the DOS is calculated. The interval is relative to the Fermi energy and is sampled uniformly.

Examples:

dos.interval = [-5.,5.]

Type:: pint.registry.Quantity

pdos_return

If pdos_return is True, the partial DOS is calculated and saved in the HDF5 file.

Examples:

dos.pdos_return = True

Type:: bool

orbA

Atomic index of each partial DOS. This is useful to further analyze pDOS results.

Examples:

orbA = system.dos.orbA

Type:: nptyping.ndarray.NDArray[Any, Any]

orbL

Orbital angular momentum of each partial DOS. This is useful to further analyze pDOS results.

Examples:

orbL = system.dos.orbL

Type:: nptyping.ndarray.NDArray[Any, Any]

orbM

z-component of the orbital angular momentum of each partial DOS. This is useful to further analyze pDOS results.

Examples:

orbM = system.dos.orbM

Type:: nptyping.ndarray.NDArray[Any, Any]

pdos

Parital density of states. Each column is the pDOS of one atomic orbital.

Examples:

pdos = system.dos.pdos

Type:: pint.registry.Quantity

resolution

resolution gives the sampling density in the energy interval.

Examples:

dos.resolution = 0.01

Type:: pint.registry.Quantity

transmission

Type:: nptyping.ndarray.NDArray[Any, Any]