aiida_quantumespresso.calculations.q2r

Contents

`aiida_quantumespresso.calculations.q2r`#

CalcJob implementation for the q2r.x code of Quantum ESPRESSO.

Module Contents#

Classes#

Q2rCalculation

CalcJob implementation for the q2r.x code of Quantum ESPRESSO.

class aiida_quantumespresso.calculations.q2r.Q2rCalculation(*args, **kwargs)[source]#

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

CalcJob implementation for the q2r.x code of Quantum ESPRESSO.

_FORCE_CONSTANTS_NAME = 'real_space_force_constants.dat'[source]#

_OUTPUT_SUBFOLDER[source]#

_INPUT_SUBFOLDER[source]#

_default_parent_output_folder[source]#

_default_namelists = ['INPUT'][source]#

_blocked_keywords = [('INPUT', 'fildyn'), ('INPUT', 'flfrc')][source]#

_internal_retrieve_list[source]#

_default_parser = 'quantumespresso.q2r'[source]#

classmethod define(spec)[source]#: Define the process specification.