Unitary transformation matrix wavefunctions

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ryne60
Posts: 18
Joined: Thu Dec 06, 2018 8:57 am

Unitary transformation matrix wavefunctions

Post by ryne60 » Wed Apr 03, 2019 11:14 am

Hi All,

from the theory part of ABINIT discussing wavefunctions, in the section "Symmetry Properties": https://docs.abinit.org/theory/wavefunctions/#symmetry-properties , Eqn. (8) shows how to transform wavefunctions of k-points connected by crystal symmetries. I have a couple of questions regarding this:

1. Is this how ABINIT calculates wavefunctions in the whole BZ wavefunctions from the irreducible ones when users turns off the symmetries in their calculations?
2. If so, could someone tell me where I can find the subroutine(s) that calculates/stores the unitary transformation matrix D_alpha,beta?

Thanks!

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