FAIRmat-NFDI / nomad-simulations / 33392973303

87%

develop: 87%

Build Type

Pull #473

github

Committed by ndaelman-hu

Commit Message

Make MO occupation tolerances configurable plugin parameters

Add two `MolecularOrbitals`-scoped fields to `NOMADSimulationsEntryPoint`:
`mo_occupation_cutoff` (default 1e-6, frontier HOMO/LUMO occupancy cutoff) and
`mo_occupation_slack` (default 0.1, slack on the [0, 2] occupation bound).

Type `occupations` as `m_float_bounded(Bound('[0,2]', slack=<config>,
on_violation='log', clamp=True))`: occupation numbers from approximate methods
(e.g. MP2/CC natural orbitals) can legitimately sit slightly outside [0, 2], so
the slack absorbs them; out-of-[0, 2] values are clamped into [0, 2] and a
beyond-slack excursion is logged once at assignment. The frontier cutoff reads
`mo_occupation_cutoff` at runtime.

Regenerate docs. Closes #468.

Pull Request Pull Request #473: Make MO occupation tolerances configurable plugin parameters

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14 of 14 new or added lines in 3 files covered. (100.0%)

1 existing line in 1 file now uncovered.

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