Unifying notation between jitted and non-jitted orbital optimizers

XanaduAI / GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

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Unifying notation between jitted and non-jitted orbital optimizers #73

Closed PabloAMC closed 1 year ago

PabloAMC commented 1 year ago

Currently, the make_orbital_optimizer uses the argument max_cycles https://github.com/XanaduAI/GradDFT/blob/73c62872cc47dc1761fe322a565f6f64bc49259b/grad_dft/evaluate.py#L596 whereas make_jitted_orbital_optimizer uses the argument cycles. https://github.com/XanaduAI/GradDFT/blob/73c62872cc47dc1761fe322a565f6f64bc49259b/grad_dft/evaluate.py#L782 This causes a small mismatch in the results of some examples.