dxtb.config.ConfigCacheStore

class dxtb.config.ConfigCacheStore(hcore, overlap, dipole, quadrupole, charges, coefficients, density, fock, iterations, mo_energies, occupation, potential)

Bases: object

Configuration for the cache store.

Methods

set	Set configuration options using keyword arguments.

Attributes

hcore	Whether to store the core Hamiltonian matrix.
overlap	Whether to store the overlap matrix.
dipole	Whether to store the dipole moment.
quadrupole	Whether to store the quadrupole moment.
charges	Whether to store the atomic charges.
coefficients	Whether to store the MO coefficients.
density	Whether to store the density matrix.
fock	Whether to store the Fock matrix.
iterations	Whether to store the number of SCF iterations.
mo_energies	Whether to store the MO energies.
occupation	Whether to store the occupation numbers.
potential	Whether to store the potential matrix.

Parameters:

• 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)

set(key, value)

Set configuration options using keyword arguments.

Return type:

None

Parameters:

• key (str) – The configuration key.

• value (bool) – The configuration value.

Parameters:

• key (str)

• value (bool)

Example

config.set(“hcore”, True)

charges: bool

Whether to store the atomic charges.

coefficients: bool

Whether to store the MO coefficients.

density: bool

Whether to store the density matrix.

dipole: bool

Whether to store the dipole moment.

fock: bool

Whether to store the Fock matrix.

hcore: bool

Whether to store the core Hamiltonian matrix.

iterations: bool

Whether to store the number of SCF iterations.

mo_energies: bool

Whether to store the MO energies.

occupation: bool

Whether to store the occupation numbers.

overlap: bool

Whether to store the overlap matrix.

potential: bool

Whether to store the potential matrix.

quadrupole: bool

Whether to store the quadrupole moment.