pythtb.Wannier.set_trial_wfs

Wannier.set_trial_wfs(tf_list)

Set trial wavefunctions for Wannierization.

Parameters:

tf_list: list[list[tuple]]

List of trial wavefunctions. Each trial wavefunction is a list of the form [(orb, amp), ...], where orb is the orbital index and amp is the amplitude of the trial wavefunction on that tight-binding orbital. If spin is included, then the form is [(orb, spin, amp), ...]. The states are normalized internally, only the relative weights matter.

Examples

For a system with 4 orbitals and no spin, the following defines two trial wavefunctions:

>>> twf_list = [[(0, 1.0), (2, 1.0)], [(1, 1.0), (3, -1.0)]]
>>> wan.set_trial_wfs(twf_list)

This defines two trial wavefunctions: the first is an equal superposition of orbitals 0 and 2, and the second is an equal superposition of orbitals 1 and 3 with a relative minus sign.