Till Stehling
Till Stehling
Hey, I was wondering if one could use pyscfad to perform State-Average Orbital-Optimized EOM-CC calculations? And if so, would that be a sensible tool for excited state calculations? Sorry, if...
Hi, I tried adapting the TDSCF example [https://github.com/fishjojo/pyscfad/blob/main/examples/tdscf/00-cis_nuc_grad.py](https://github.com/fishjojo/pyscfad/blob/main/examples/tdscf/00-cis_nuc_grad.py) to get the gradient and hessian from TDDFT. Which doesn't work with the error message: > > jax.errors.TracerArrayConversionError: The numpy.ndarray conversion method...
Hey, I was just trying to use `optimistix.OptaxMinimiser()` with the L-BFGS optimizer from optax. This however does not work, because the included linesearch requires additional inputs to the update-function. The...
Hi, is there a convenient way to influence the step size of the available minimizers/least_square solvers? (E.g. in optax one has the learning_rate argument for all optimizers) So far with...
Hi, I am trying to use jax.lax.scan together with the interactive solving approach ([example in documentation](https://docs.kidger.site/optimistix/examples/interactive/)) for some minimization. However I found that for some solvers (least_squares) using lax.scan results...
Hello, Ive encountered a problem when trying to create a Gauss-Newton like matrix in terms of lineax.FunctionLinearOperators. My `test_func` takes and returns a pytree. The final line where I try...
Hey, can lineax be used to get the actual inverse of a matrix? Or is one limited to solving a particular equation? I couldn't find that in the documentation. And...
Hey, I was a bit bored recently and implemented a couple of methods. I can open a PR if there is some interest. The methods are: Minimizers (all 1D only):...
Hey, i was wondering how one would use optimistix to run multiple optimizations from different initial guesses. Probably one would use jax.vmap in an interactive solve, right? Alternatively I was...
Hey, is it possible to let optimizers alternate between the optimization of different variables? I have two sets of very "different" variables whose combined optimization seems problematic. Thus i was...