5.8.12. dft.guess_filter

eminus.dft.guess_filter(scf, Nstate=None, seed=42, symmetric=False)[source]

Generate filtered random initial-guess coefficients as starting values.

A weighting corresponding to a Gaussian distribution in G^2 is applied to the random values, which acts similar to a low-pass filter.

Reference: https://doi.org/10.1017/CBO9780511609633

Parameters:

scf – SCF object.

Keyword Arguments:

  • Nstate – Number of states.

  • seed – Seed to initialize the random number generator.

  • symmetric – Whether to use the same guess for both spin channels.

Returns:

Initial-guess orthogonal wave functions in reciprocal space.