Adds support for metals in wavefunction writer - #31
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Refactor QP-SCF routines
1. Increase default polynomial fit to order 10 at maximum
Enhance 'gygi' treatment and improve error handling for dependencies
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@mmorale3 Could you take a look at this PR when you have time? |
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Description
Adds support for metals to the SAFIRE-format wavefunction writer. The writer simply performs and argsort of all band energies across all k-points and occupies the lowest energy bands.
Fractional occupation is automatically detected to within a user-tunable tolerance and the eigenvalue-based filling is used instead of the previous uniform electron number filling in that case.
Changes