QM_engines.qm_engine module

Description

This module defines the ParaMol.QM_engines.qm_engine.QMEngine class, which is a ParaMol representation of the parameter space used in the optimization.

class ParaMol.QM_engines.qm_engine.QMEngine(system, qm_engine_name, qm_engine_settings, interface)

Bases: object

ParaMol wrapper of the QM engines.

Notes

Available QM engines are “amber”, “dftb+” and “ase”.

Parameters

• system (ParaMol.System.system.ParaMolSystem) – ParaMol system associated with the QM engine.

• qm_engine_name (str) – Name of the QM engine. Available QM engines are “amber”, “dftb+” and “ase”.

• qm_engine_settings (dict) – Keyword arguments passed to the QM engine wrapper.

• interface (ParaMol.Utils.interface.ParaMolInterface) – ParaMol interface.

Variables

qm_engine (any QM engine defined in the subpackage ParaMol.QM_engines) – QM engine instance.

_qm_engine_init(qm_engine_name, qm_engine_settings)

Method that initializes the QM engine.

qm_engine_namestr

Name of the QM engine. Available QM engines are “amber”, “dftb+” and “ase”.

qm_engine_settingsdict

Keyword arguments passed to the QM engine wrapper.

Notes

The QM engine instance can be accessed through the self.qm_engine public attribute.

Returns

qm_engine (one of the QM engines defined in the subpackage ParaMol.QM_engines) – QM engine instance.