dxtb.config.ConfigIntegrals

class dxtb.config.ConfigIntegrals(*, level=2, cutoff=50.0, driver=0, uplo='l')

Bases: object

Configuration for the integrals.

All configuration options are represented as integers. String options are converted to integers in the constructor.

Methods

Attributes

cutoff	Real-space cutoff (in Bohr) for integral evaluation for PyTorch.
driver	Type of integral driver.
level	Indicator for integrals to compute.
uplo	Integral mode for PyTorch integral calculation.

Parameters:

• level (int)

• cutoff (float)

• driver (int)

• uplo (Literal['n', 'l', 'u'])

cutoff: float

Real-space cutoff (in Bohr) for integral evaluation for PyTorch. The libint driver ignores this option.

driver: int

Type of integral driver.

level: int

Indicator for integrals to compute.

• 0: None

• 1: overlap

• 2: +core Hamiltonian

• 3: +dipole

• 4: +quadrupole

uplo: Literal['n', 'l', 'u']

Integral mode for PyTorch integral calculation.