search

grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
65 stars 10 forks source link

Batched SCF #70

Closed marvinfriede closed 1 year ago

marvinfriede commented 2 years ago

Replace unreliable convergence check of xitorch. Individual checks in batched calculation? Culling?

hoelzerC commented 1 year ago

For an option on how to implement individual checks see _cull() in https://github.com/tbmalt/tbmalt/blob/development/tbmalt/physics/dftb/__init__.py#L543