Warn on zero electron-phonon coupling and fix W guidance in docs - #3
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The default W=0.0 silently produced identically zero capture coefficients (C ∝ W²). Now calculate_capture_coefficient emits a UserWarning when W is 0, pointing users to the documentation. Docs previously recommended 0.2 eV as a default W and quoted a typical range of 0.1-0.5 eV. There is no meaningful default: W must be calculated for the specific defect transition, and literature values typically span ~1e-4 to ~0.05 eV. Docs now say so and link to the CarrierCapture.jl and nonrad documentation for worked examples, plus Alkauskas et al. PRB 90, 075202 (2014). Also fix CLI falsy checks so explicit '-W 0' and '--Q0 0' are not silently overridden by config-file values. Addresses discussion in #2.
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Summary
Addresses discussion in #2 (raised by @kuazhangge, diagnosed by @kavanase):
calculate_capture_coefficientnow emits aUserWarningwhen the electron-phonon coupling is 0 (the default), sinceC ∝ W²previously gave silently zero capture coefficients.-W 0and--Q0 0were treated as unset (falsy check) and silently overridden by config-file values; now checked withis None.pytest.warnscoverage for W=0 and a no-warning check for nonzero W.Test plan
pytest tests/— 105 passed, 53 skippedConfigCoordinatewith default W emits warning and returns 1e-127 placeholder coefficients; W=0.05 emits no warning.🤖 Generated with Claude Code