[Wannier] interband matrix elements of velocity operator in geninterp.f90
Sophie Beck
sbeck at flatironinstitute.org
Thu Jul 8 22:54:12 CEST 2021
Dear All,
I would like to compute the elements of the full velocity matrix (Eq. 18
in YWVS07), i.e. including contributions of both 1) diagonal intraband
and 2) off-diagonal interband on a given list of k-points. I have seen
that both contributions are already implemented: 1) is easily available
on a given k-mesh from geninterp.f90 and 2) is used in berry.f90.
I was wondering if there is a particular reason that I am overlooking as
to why there is no option to compute the full velocity matrix. If this
is not the case, I suppose that geninterp.f90 could be a reasonable
place to add this?
Thanks in advance for your feedback.
Best,
Sophie Beck
--
Flatiron Research Fellow
Center for Computational Quantum Physics
Flatiron Institute, Simons Foundation
162 5th Ave, New York, NY 10010
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