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theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Nonlinear system Jacobian checker has hard dependence on HORTON #6

Closed msricher closed 8 years ago

msricher commented 8 years ago

If we want HORTON to be one optional interface to Olsens, this should be fixed.

We should probably copy HORTON's finite difference approximation Jacobian-verifier to Olsens and improve it. It's finicky, and it's difficult even to verify some benchmark functions (SciPy's Rosenbrock implementation). Finicky-ness is normal for finite-difference methods, but I feel like it could be improved/slightly more automated, and it would be useful for other analytical Jacobians we create in the future.

msricher commented 8 years ago

Stole/adapted Toon's better finite-difference checker from QuantumElephant/romin, which works mostly automatically