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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Float confinement powers #14

Closed tsihyoung closed 1 year ago

tsihyoung commented 2 years ago

This is an experimental feature which tries to support float confinement powers by replacing the factorial function by gamma function. Commit https://github.com/bhourahine/skprogs/commit/6d7f94d4638a6282f320b08027319f85de87b8ea is also included.

Besides, conf_power == 0 should be supported in sktools/src/sktools/compressions.py as it corresponds to "no confinement".

aradi commented 2 years ago

Please rebase it on current main, that the PR only contains one (relevant) commit.