Actually h_psi can be applied to whatever set of vectors. In the Davidson diagonalization, for instance, it is applied to correction vectors having the form D^{-1}(H-\epsilon)\psi, where D is an easy to invert approximation of H
Paolo On Mon, Mar 1, 2021 at 4:25 PM Andrew Xu <andrewacco...@gmail.com> wrote: > 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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