pydft_qmmm.calculators package

Submodules

pydft_qmmm.calculators.calculator module

The calculator base class.

class pydft_qmmm.calculators.calculator.Calculator[source]

Bases: ABC

The abstract calculator base class.

system

(class attribute) The system whose atom positions, atom identities, and geometry will be used to calculate energies and forces.

Type:

System

name

(class attribute) The name of the calculator.

Type:

str

_plugins

(class attribute) The list of plugin names that have been registered to the calculator.

Type:

list[str]

active_plugins()[source]

Get the current list of active plugins.

Returns:

A list of the active plugins registered by the calculator.

Return type:

list[str]

abstract calculate(return_forces=True, return_components=True)[source]

Calculate energies and forces.

Parameters:

  • return_forces (bool | None) – Whether or not to return forces.

  • return_components (bool | None) – Whether or not to return the components of the energy.

Returns:

The energy (\(\mathrm{kJ\;mol^{-1}}\)), forces (\(\mathrm{kJ\;mol^{-1}\;\mathring{A}^{-1}}\)), and energy components (\(\mathrm{kJ\;mol^{-1}}\)) of the calculation.

Return type:

Results

name: str = ''
register_plugin(plugin)[source]

Record plugin name and apply the plugin to the calculator.

Parameters:

plugin (CalculatorPlugin) – A plugin that will modify the behavior of one or more calculator routines.

Return type:

None

system: System

pydft_qmmm.calculators.composite_calculator module

A calculator that performs and collates sub-calculations.

class pydft_qmmm.calculators.composite_calculator.CompositeCalculator(system, calculators, cutoff=0.0)[source]

Bases: Calculator

A calculator that performs and collates sub-calculations.

Parameters:

  • system (System) – The system whose atom positions, atom identities, and geometry will be used to calculate energies and forces.

  • calculators (list[Calculator]) – The calculators that will perform sub-calculations.

  • cutoff (float | int) – The cutoff between regions treated with different levels of theory, comprising the embedding region.

calculate(return_forces=True, return_components=True)[source]

Calculate energies and forces.

Parameters:

  • return_forces (bool | None) – Whether or not to return forces.

  • return_components (bool | None) – Whether or not to return the components of the energy.

Returns:

The energy (\(\mathrm{kJ\;mol^{-1}}\)), forces (\(\mathrm{kJ\;mol^{-1}\;\mathring{A}^{-1}}\)), and energy components (\(\mathrm{kJ\;mol^{-1}}\)) of the calculation.

Return type:

Results

calculators: list[Calculator]
cutoff: float | int = 0.0
register_plugin(plugin)[source]

Record plugin name and apply the plugin to the calculator.

Parameters:

plugin (CalculatorPlugin | CompositeCalculatorPlugin) – A plugin that will modify the behavior of one or more calculator routines.

Return type:

None

system: System

pydft_qmmm.calculators.interface_calculator module

A calculator utilizing external software.

class pydft_qmmm.calculators.interface_calculator.InterfaceCalculator(system, interface)[source]

Bases: Calculator

A calculator utilizing external software.

Parameters:

  • system (System) – The system whose atom positions, atom identities, and geometry will be used to calculate energies and forces.

  • interface (SoftwareInterface) – The interface to an external software that will be used to calculate energies and forces.

calculate(return_forces=True, return_components=True)[source]

Calculate energies and forces.

Parameters:

  • return_forces (bool | None) – Whether or not to return forces.

  • return_components (bool | None) – Whether or not to return the components of the energy.

Returns:

The energy (\(\mathrm{kJ\;mol^{-1}}\)), forces (\(\mathrm{kJ\;mol^{-1}\;\mathring{A}^{-1}}\)), and energy components (\(\mathrm{kJ\;mol^{-1}}\)) of the calculation.

Return type:

Results

interface: SoftwareInterface
system: System

Module contents

A sub-package containing the calculators of the simulation engine.