Tasks.ab_initio_properties module

Description

This module defines the ParaMol.Tasks.ab_initio_properties.AbInitioProperties class, which is a ParaMol task used to calculated ab initio properties.

class ParaMol.Tasks.ab_initio_properties.AbInitioProperties

Bases: ParaMol.Tasks.task.Task

ParaMol task that calculates ab initio properties.

_run_parallel(system, write_data)

Method that is a parallel version of the ab initio properties calculator.

Parameters

• system (ParaMol.System.system.) – Instance of a ParaMol System.

• write_data (bool) – Flag that signal whether or not to write calculated properties to an output file (default is False)

Returns

system

_run_serial(system, write_data)

Method that is a a serial version of the ab initio properties calculator.

Parameters

• system (ParaMol.System.system.ParaMolSystem) – Instance of a ParaMol System.

• write_data (bool) – Flag that signal whether or not to write calculated properties to an output file (default is False)

Returns

system

run_task(settings, systems, interface=None, write_data=False)

Method that calculates ab initio energies and forces and optionally also classical energies and forces.

Parameters

• settings (dict) – Dictionary containing global ParaMol settings.

• systems (list of ParaMol.System.system.ParaMolSystem) – List containing instances of ParaMol systems.

• write_data (bool) – Flag that signal whether or not to write calculated properties to an output file (default is False)

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

Notes

Classical data is only stored locally (can be written to a file).

Returns

systems (list of ParaMol.System.system.ParaMolSystem) – List containing instances of ParaMol systems.