Closed timcallow closed 1 year ago
Merging #178 (cc256f4) into develop (f98caca) will decrease coverage by
3.53%
. The diff coverage is47.36%
.
@@ Coverage Diff @@
## develop #178 +/- ##
===========================================
- Coverage 97.81% 94.29% -3.53%
===========================================
Files 14 14
Lines 2247 2350 +103
===========================================
+ Hits 2198 2216 +18
- Misses 49 134 +85
Impacted Files | Coverage Δ | |
---|---|---|
atoMEC/models.py | 92.48% <42.85%> (-4.37%) |
:arrow_down: |
atoMEC/numerov.py | 69.17% <45.61%> (-26.90%) |
:arrow_down: |
atoMEC/__init__.py | 99.04% <100.00%> (ø) |
|
atoMEC/config.py | 100.00% <100.00%> (ø) |
|
atoMEC/staticKS.py | 98.68% <100.00%> (ø) |
Closing because the Numerov propagation is numerically unstable. The implementation of the sqrt grid (PR #179) allows scaling to higher temperatures, although does not necessarily offer a speed-up. In the future, we may re-examine this PR.
A new option for solving the Numerov equation is created. This directly propagates the Schrodinger equation using the Numerov scheme rather than solving with sparse matrix diagonalization, and allows to scale much more easily with grid size and temperature.