Damping and DIIS control.

ebcc.core.damping.DIIS(space=6, min_space=1, damping=0.0)

Bases: DIIS

Direct inversion in the iterative subspace.

Initialize the DIIS object.

Parameters:
  • space (int, default: 6 ) –

    The number of vectors to store in the DIIS space.

  • min_space (int, default: 1 ) –

    The minimum number of vectors to store in the DIIS space.

  • damping (float, default: 0.0 ) –

    The damping factor to apply to the extrapolated vector.
Source code in ebcc/core/damping.py 
def __init__(self, space: int = 6, min_space: int = 1, damping: float = 0.0) -> None:
    """Initialize the DIIS object.

    Args:
        space: The number of vectors to store in the DIIS space.
        min_space: The minimum number of vectors to store in the DIIS space.
        damping: The damping factor to apply to the extrapolated vector.
    """
    super().__init__(incore=True)
    self.verbose = 0
    self.space = space
    self.min_space = min_space
    self.damping = damping

ebcc.core.damping.DIIS.update(x, xerr=None)

Extrapolate a vector.

Source code in ebcc/core/damping.py 
def update(self, x: NDArray[T], xerr: Optional[NDArray[T]] = None) -> NDArray[T]:
    """Extrapolate a vector."""
    x: NDArray[T] = super().update(x, xerr=xerr)

    # Apply damping
    if self.damping:
        nd = self.get_num_vec()
        if nd > 1:
            xprev = self.get_vec(self.get_num_vec() - 1)
            x = (1.0 - self.damping) * x + self.damping * xprev

    return x