[enhancement] generate paw density in api call

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Closed 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