WagnerGroup / pyqmc

Python library for real space quantum Monte Carlo
MIT License
82 stars 33 forks source link

add new test for testvalue with aux coordinates #434

Closed willwheelera closed 8 months ago

willwheelera commented 8 months ago

Addresses issue #432 , three-body jastrow testvalue did not work for ECPs, now fixed.

Additionally, added a test that catches that error.