psi4/out format

psi4/out format#

Aliases#

psi4/out

Implementation: PSI4OutFormat

Overview#

Psi4 energy and gradient output.

Psi4 is an open-source quantum chemistry program package.

The reader creates one nonperiodic dpdata.LabeledSystem frame containing atomic coordinates, the total energy, and forces converted from the Cartesian gradient. Both energy and gradient sections must be present in the text output.

Quick examples#

The examples use the preferred alias psi4/out; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="psi4/out")

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['psi4/out'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_psi4_out(file_name: 'FileType', **kwargs) → dpdata.system.LabeledSystem

Read from Psi4 output.

Parameters:

file_nameFileType: file name
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem: converted system