Wrong normalization of amn in pw2wan2epw

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Joined: Tue Jun 16, 2020 3:47 am
Affiliation: Seoul National University

Wrong normalization of amn in pw2wan2epw

Post by jaemo.lihm »

Dear developers,

I am writing to report a small bug in the computation of amn in pw2wan2epw.f90.

The problem is that the guiding functions gf is normalized while it should not be. The relevant lines are https://gitlab.com/QEF/q-e/-/blob/devel ... L2999-3001

Code: Select all

      anorm = REAL(ZDOTC(npw, gf(1, iw), 1, gf(1, iw), 1))
      CALL mp_sum(anorm, intra_pool_comm)
      gf(:, iw) = gf(:, iw) / DSQRT(anorm)
Please see the GitLab MR on QE repository that I made for details: https://gitlab.com/QEF/q-e/-/merge_requests/1929
(In the MR, I only fixed PP/src/pw2wannier90.f90, not the EPW one.)

Jae-Mo Lihm
Seoul National University

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