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wannier-developers / wannier90

Official repository of the Wannier90 code
http://www.wannier.org
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auto projections using libwannier90 #517

Open simonganne01 opened 1 week ago

simonganne01 commented 1 week ago

Is it possible to use the auto projections method using libwannier90 as a library?

For more context: I'm using pySCF and pywannier90 to wannierize my orbitals.

JeromeCCP9 commented 1 week ago

Hi Simonganne!

I think this question is actually a question for pywannier90 because it is in that place where this functionality is or is not implemented. I suspect it is not possible right now.

We are anyway working on this. The next W90 version will be released in 1 or 2 months and has this functionality; the library mode is completely new (it also has improved py interoperability).

Please wait for the release of the new version! With many thanks, Jerome

simonganne01 commented 1 week ago

pywannier90 just implements the libwannier90 in a easy to use way, so if it is possible in libwannier90 I will implement it in python myself. But I'm excited to hear that there is a new version on the horizon!