aiida_quantumespresso.calculations.matdyn

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

Module Contents

Classes

MatdynCalculation

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

class aiida_quantumespresso.calculations.matdyn.MatdynCalculation(*args, **kwargs)

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

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

_PHONON_FREQUENCIES_NAME = 'phonon_frequencies.dat'

_PHONON_MODES_NAME = 'phonon_displacements.dat'

_PHONON_DOS_NAME = 'phonon_dos.dat'

_default_namelists = ['INPUT']

_blocked_keywords = [('INPUT', 'flfrq'), ('INPUT', 'flvec'), ('INPUT', 'fldos'), ('INPUT', 'q_in_cryst_coord', True)]

_internal_retrieve_list

_default_parser = 'quantumespresso.matdyn'

classmethod define(spec)

Define the process specification.

static _validate_inputs(value, _)

Validate the top level namespace.

generate_input_file(parameters)

Generate namelist input_file content given a dict of parameters.

Parameters:

parameters – ‘dict’ containing the fortran namelists and parameters to be used. e.g.: {‘CONTROL’:{‘calculation’:’scf’}, ‘SYSTEM’:{‘ecutwfc’:30}}

Returns:

‘str’ containing the input_file content a plain text.

prepare_for_submission(folder)

Prepare the calculation job for submission by transforming input nodes into input files.

In addition to the input files being written to the sandbox folder, a CalcInfo instance will be returned that contains lists of files that need to be copied to the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

Parameters:

folder – a sandbox folder to temporarily write files on disk.

Returns:

CalcInfo instance.