[QE-users] Using h_psi

Andrew Xu andrewaccount at gmail.com
Mon Mar 1 16:24:53 CET 2021


Hi users,

I would like to use the routine h_psi on a bunch of vectors {psi} that are
not related to each other -- in the code, the psi going into h_psi is
typically applied to matrices where each column approximates a different
band, and the subroutines that h_psi calls has variables describing the
number of columns in psi as related to the number of bands (i.e.,
max_ibands in vexx_k, for example).

I would like to apply h_psi to a bunch of vectors that are not related to
each other (i.e., not different bands), and was wondering if anything
breaks if I make a single h_psi call on a matrix formed by gathering all
those vectors together.

I would like to avoid calling h_psi on each vector individually because I
think that is not great for parallelization.

Best regards,
Andrew
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