pythtb.Wannier.get_trial_wfs

Wannier.get_trial_wfs(twf_list=None)

Build normalized trial-wavefunction array from tuple specifications.

Added in version 2.0.2.

Parameters:

twf_listlist of list of tuple or None, optional

Trial-wavefunction specification. For spinless systems each entry is (orb, amp); for spinful systems each entry is (orb, spin, amp). If None, return previously stored trial wavefunctions.

Returns:

np.ndarray

Normalized trial wavefunctions with shape (n_trial, n_orb[, n_spin]).