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irreducible-representations / irrep

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Reading and writing of prefix.sym file for quantum espresso #76

Closed stepan-tsirkin closed 3 months ago

stepan-tsirkin commented 3 months ago

Implements an option to write a prefix.sym file, or to read the symmetry perations from it.

This is intended to be used with pw2wannier90. Not with banduppy, and not with identification of names of irreps. Just get the characters of symmetry operations, in a desired order.

The .sym file is natively written by quantum espresso, but for trigonal systems, before pw2wannier90, one needs to wrun nscf calculation with nosym=True, and therefore the file contains only the identity, which is useless. Therefore I need to write the file with irrep

On the other hand, reading symmetries form the file allows to customize the order or the set of symmetry operations (exclude some of them)

MIraola commented 3 months ago

Hi @stepan-tsirkin ,

I think this feature is good. It seems useful for pw2wannier90.

I have opened PR #77 with minor changes to your branch read_sym. I would recommend to deal with that PR before accepting this one.