Closed timcallow closed 1 year ago
Merging #199 (a751ad5) into develop (46b31ac) will decrease coverage by
5.54%
. The diff coverage is77.77%
.
@@ Coverage Diff @@
## develop #199 +/- ##
===========================================
- Coverage 97.17% 91.64% -5.54%
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Files 14 14
Lines 2411 2419 +8
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- Hits 2343 2217 -126
- Misses 68 202 +134
Files Changed | Coverage Δ | |
---|---|---|
atoMEC/numerov.py | 88.50% <77.77%> (-7.15%) |
:arrow_down: |
scipy.linalg.eigvals
seems to have a problem solving the generalized eigenvalue problem Ax = Blambda*x when B is ill-conditioned (which is typically the case in atoMEC). This causes the guess eigenvalues to have errors. This usually doesn't affect the final results but it can do.In this PR, we invert B and then solve B^-1Ax = lambda*x, which seems numerically stable.