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aiida_quantumespresso.calculations.projwfc

aiida_quantumespresso.calculations.projwfc#

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

Module Contents#

Classes#

ProjwfcCalculation

CalcJob implementation for the projwfc.x code of Quantum ESPRESSO.
class aiida_quantumespresso.calculations.projwfc.ProjwfcCalculation(*args, **kwargs)[source]#

Bases: aiida_quantumespresso.calculations.namelists.NamelistsCalculation

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

Projwfc.x code of the Quantum ESPRESSO distribution, handles the the computation of projections of bloch wavefunctions onto atomic orbitals.

<Psi(n,k) | Y(theta,phi)R(r) >. For more information, refer to http://www.quantum-espresso.org/

_default_namelists = ['PROJWFC'][source]#
_blocked_keywords = [('PROJWFC', 'outdir'), ('PROJWFC', 'prefix'), ('PROJWFC', 'lsym', True), ('PROJWFC',...[source]#
_default_parser = 'quantumespresso.projwfc'[source]#
xml_path[source]#
_internal_retrieve_list[source]#
_retrieve_temporary_list[source]#
classmethod define(spec)[source]#

Define the process specification.

Contents