Updates to the routines for occupancy - #470
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Added flag to allow user to specify integer occupancies Track valence band maximum and conduction band minimum in occupy (except for Methfessel-Paxton) and write out gap when present, specifying direct or indirect and location
Test 007 identified a problem when there were degenerate levels which has now been fixed
Occupancies now correct for all spin cases, and made zero of energy for fixed spin common between two channels
davidbowler
added
area: main-source
This was referenced Aug 20, 2026
Mainly just making sure that the starting low electron number is sensible, and tweaking formatting
I had used very_small to decide whether an energy level was VBM or CBM (difference to one half) but this broke when tolElec was bigger than very_small. Only affected test007 but broke that comprehensively.
This is unlikely to be needed unless for debugging (test_007 made me think of it) but it's included for completeness. Small updates to documentation.
tsuyoshi38
approved these changes
Aug 21, 2026
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Implement integer occupancies, place Fermi level mid-gap for semiconductors and insulators and write out gap when non-zero (none of these work with Methfessel-Paxton smearing!)