aiida_quantumespresso.calculations.bands

CalcJob implementation for the bands.x code of Quantum ESPRESSO.

Module Contents

Classes

BandsCalculation

CalcJob implementation for the bands.x code of Quantum ESPRESSO.

class aiida_quantumespresso.calculations.bands.BandsCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

CalcJob implementation for the bands.x code of Quantum ESPRESSO.

bands.x code of the Quantum ESPRESSO distribution, re-orders bands, and computes band-related properties.

It computes for instance the expectation value of the momentum operator: <Psi(n,k) | i * m * [H, x] | Psi(m,k)>. For more information, refer to http://www.quantum-espresso.org/

_MOMENTUM_OPERATOR_NAME = 'momentum_operator.dat'

_BANDS_NAME = 'bands.dat'

_default_namelists = ['BANDS']

_blocked_keywords = [('BANDS', 'outdir'), ('BANDS', 'prefix'), ('BANDS', 'filband'), ('BANDS', 'filp')]

_internal_retrieve_list = []

_default_parser = 'quantumespresso.bands'

classmethod define(spec)

Define the process specification.