pythtb.Wannier.set_trial_wfs#

Wannier.set_trial_wfs(tf_list)[source]#

Set trial wavefunctions for Wannierization.

Parameters:

tf_listlist of list of tuple: List of trial wavefunctions. Each trial wavefunction is a list of the form [(orb, amp), ...], for spinless models, or [(orb, spin, amp), ...] for spinful models, where orb is the orbital index, spin is the spin index, and amp is the complex amplitude. Trial wavefunctions are normalized internally, so only the relative amplitudes 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.