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fishjojo / pyscfad

PySCF with auto-differentiation
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TDDFT Gradient #52

Open matillda123 opened 2 days ago

matillda123 commented 2 days ago

Hi,

I tried adapting the TDSCF example 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 array() was called on traced array with shape float64[16,5] See https://jax.readthedocs.io/en/latest/errors.html#jax.errors.TracerArrayConversionError

For simplicity, JAX has removed its internal frames from the traceback of the following exception. Set JAX_TRACEBACK_FILTERING=off to include these.

This is because TDDFT is not explicitely implemented at the moment and not some compatibility issue with Jax, right?

Anyway its nice to have this package :)

fishjojo commented 2 days ago

You are right. Only CIS is implemented at the moment.