abacus/lcao/scf format

Contents

abacus/lcao/scf format#

abacus/pw/scf format#

abacus/scf format#

Class: AbacusSCFFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name, fmt: Literal['abacus/lcao/scf'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, fmt: Literal['abacus/pw/scf'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, fmt: Literal['abacus/scf'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_abacus_lcao_scf(file_name) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_abacus_pw_scf(file_name) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_abacus_scf(file_name) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system