5.7.12. dft.guess_pseudo

eminus.dft.guess_pseudo(scf, Nstate=None, seed=1234, symmetric=False)[source]

Generate initial-guess coefficients using pseudo-random starting values.

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.