ofstate

Contains the class for storing the state of the OFDFT calculation.

class OFState(mol: Mole, coeffs: ndarray | None = None, grid: Grids | None = None, energy: Energies | None = None, stopping_criterion: StoppingCriterion | None = None, stopping_index: int | None = None)

Class for storing the state of the OFDFT calculation.

mol

The molecule.

Type:

pyscf.gto.mole.Mole

coeffs

The coefficients of the electron density.

Type:

numpy.ndarray | None

grid

The grid used for the calculation.

Type:

pyscf.dft.gen_grid.Grids | None

energy

The calculated energies.

Type:

mldft.ofdft.energies.Energies | None

__eq__(other)

Return self==value.

__init__(mol: Mole, coeffs: ndarray | None = None, grid: Grids | None = None, energy: Energies | None = None, stopping_criterion: StoppingCriterion | None = None, stopping_index: int | None = None) → None

__repr__()

Return repr(self).

__str__() → str

Returns a string representation of the state.

class StoppingCriterion(*values)

Enum for the stopping criterion.

The density optimization is run over a fixed number of steps. The stopping criterion determines which result is chosen as the final result.

GRADIENT_STOPS_DECREASING

The projected gradient stopped decreasing (first local minimum of the projected gradient unless constant values are reached).

ENERGY_UPDATE_STOPS_DECREASING

The energy update stopped decreasing (first local minimum of a single-step energy unless constant values are reached).

ENERGY_UPDATE_GLOBAL_MINIMUM

The minimal single-step energy update.