fhi_aims/scf format

fhi_aims/scf format#

Aliases#

fhi_aims/scf

Implementation: FhiSCFFormat

Overview#

FHI-aims single-point self-consistent-field output.

FHI-aims is an all-electron electronic structure code. The text reader loads the calculation geometry, total energy, forces, and an optional virial into one dpdata.LabeledSystem frame. Use fhi_aims/output for molecular-dynamics or other multi-step output.

Quick examples#

The examples use the preferred alias fhi_aims/scf; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="fhi_aims/scf")

Conversions#

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_fhi_aims_scf(file_name, **kwargs) → dpdata.system.LabeledSystem

Load the first labeled frame from FHI-aims SCF output.

Parameters:

file_namestr or os.PathLike: FHI-aims output file.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem: converted system