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electronic-structure
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SIRIUS
Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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[enhancement] generate paw density in api call
#887
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toxa81
closed
1 year ago
toxa81
commented
1 year ago
tweak api to generate paw density only; this is needed to generate paw potential and then paw d_{ij} matrx; the whole setup is needed to restore potential from saved density and density matrix
add debug print of density matrix and d_{ij} matrix
minor change in function name