dxtb.config.ConfigCache

class dxtb.config.ConfigCache(*, enabled=False, hcore=False, overlap=False, dipole=False, quadrupole=False, charges=True, coefficients=False, density=False, fock=False, iterations=True, mo_energies=False, occupation=False, potential=False)

Bases: object

Configuration for the cache of the calculator.

This configuration only stores a flag whether caching is enabled and a storage class that flags all properties which should be cached.

Methods

is_setup_for_analytical_gradient	Check if all quantities required for an analytical gradient calculation
setup_for_analytical_gradient	Enable all quantities required for an analytical gradient calculation.

Attributes

enabled	Enable or disable the cache.
store	Container for which quantities to store.

Parameters:

• enabled (bool)

• hcore (bool)

• overlap (bool)

• dipole (bool)

• quadrupole (bool)

• charges (bool)

• coefficients (bool)

• density (bool)

• fock (bool)

• iterations (bool)

• mo_energies (bool)

• occupation (bool)

• potential (bool)

is_setup_for_analytical_gradient()

Check if all quantities required for an analytical gradient calculation

Return type:

bool

Returns:

True if all required quantities are enabled.

Return type:

bool

setup_for_analytical_gradient()

Enable all quantities required for an analytical gradient calculation.

Return type:

None

enabled: bool

Enable or disable the cache.

store: ConfigCacheStore

Container for which quantities to store.