pydft_qmmm.calculators.potential_calculator.PotentialCalculator¶

class pydft_qmmm.calculators.potential_calculator.PotentialCalculator(system, potential)[source]¶

Bases: Calculator

A calculator utilizing a potential object.

Parameters:

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

Methods

`active_plugins`()	Get the current list of active plugins.
`calculate`([return_forces, return_components])	Calculate energies and forces.
`register_plugin`(plugin[, index])	Record plugin and apply it to the calculator.

active_plugins()¶

Get the current list of active plugins.

Return type:: list[CalculatorPlugin]
Returns:: A list of the active plugins registered by the calculator.

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

Calculate energies and forces.

Parameters:

return_forces (bool, default: True) – Whether or not to return forces.
return_components (bool, default: True) – Whether or not to return the components of the energy.

Return type:

Results

Returns:

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

register_plugin(plugin, index=None)¶

Record plugin and apply it to the calculator.

Parameters:

plugin (CalculatorPlugin) – A plugin that will modify the behavior of the calculator’s pluggable methods.
index (int | None, default: None) – The index at which to insert the plugin in the plugin load order, i.e., 0 will be called first, 1 will be called second, etc. The default behavior is to append the plugin at the end of the plugin load order.

Return type:

None