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shivupa / polyquant

Multiple quantum particles
MIT License
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SCF: DM building should include occupations. Occupations should be stored as SCF object attribute #85

Closed shivupa closed 2 years ago

shivupa commented 2 years ago

Currently we assume the "default" scf occupations. We should explicitly set these in case we want nonaufbau occupations / non-unit occupations

shivupa commented 2 years ago

Default being [1,1,...(Nocc times),0,0, ...(Nbasis times)]