dqc
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diffqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
This PR begins work towards #12 by adding an initial [airspeed velocity](https://asv.readthedocs.io/en/stable/index.html) compatible benchmark. airspeed velocity must be installed and configured to run them. Right now it includes just one...
**Describe the bug** There is a bug in the `optimal_geometry` function add in #11 for DFT case **To Reproduce** Steps to reproduce the behavior: ```python import dqc moldesc = "O...
**Is your feature request related to a problem? Please describe.** This is maybe more of a question than a feature request - but it could turn into one. I saw...
Hi, Is there a way to get the value of the wavefunctions at input coordinates? Thank you!
