Modification needed for SAWF in Wannier library mode.

[sponce24]

The .dmn file needs to be read.

[codecov]

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Impacted Files	Coverage Δ
src/disentangle.F90	81.00% <ø> (ø)
src/hamiltonian.F90	48.34% <ø> (ø)
src/io.F90	60.46% <ø> (ø)
src/parameters.F90	83.06% <ø> (ø)
src/plot.F90	49.40% <ø> (ø)
src/postw90/berry.F90	76.27% <ø> (ø)
src/postw90/get_oper.F90	64.58% <ø> (ø)
src/postw90/kpath.F90	63.69% <ø> (ø)
src/postw90/kslice.F90	68.95% <ø> (ø)
src/postw90/postw90_common.F90	68.86% <ø> (ø)
... and 6 more

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[hjunlee]

Hello, Samuel:

Regarding SLWF, please see the comment at #287 (comment) .
Regarding SAWF, if you have in mind the use of SAWF in EPW, I think that dmn files should be calculated in EPW in order to make sure the gauge consistency.

Sincerely,

Hyungjun Lee

[sponce24]

Hello Hyungjun,

For SLWF, it seems to work to constrain all centers (I tested it). The reason that they never constrained all centers is due to their DEFT-based application. Therefore it think it would not hurt to allow it (potentially with a Warning message).

For SAWF, the fix is needed for any code using w90 in library mode.
I also tried using it with EPW indeed.
It also seems to work but I agree it would be better to compute it internally, but this is a different question that we can solve in the EPW repo.

Best,
Samuel

[giovannipizzi]

Hi @sponce24 can you explain this change? I think selective_loc is meant to be set if only some of the WFs are selectively localised? @VVitale maybe can also comment

[VVitale]

Hi @sponce24 @giovannipizzi and @hjunlee, apologies for the very late reply. As I mentioned in #287, you should not be able to arbitrarly fix "all" centers of the Wannier functions and expect this to work for an isolate manifold with number of bands = number of WFs, since the vectorial sum of the centers is a gauge invariant quantity (modulo a lattice vector). Whether this is possible for entangled bands, I am not really sure...

[jryates]

Samuel - apologies for the delay in looking at this PR.

Could you let us know if you would still like this merged (and maybe answer Giovanni's question). If so we will probably merge when we have a coding meeting on the 4th August.