Local Grid and Periodic Boundary Conditions examples

theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

https://grid.qcdevs.org/

GNU Lesser General Public License v3.0

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Open PaulWAyers opened 1 year ago

PaulWAyers commented 1 year ago

We should have an example of:

[ ] how to use the Local Grid functionality (to integrate local properties in a large molecule) which is based on KDTree
[x] how to use an atomic grid in a molecule to do local integration
[x] how to use periodic boundary conditions integrals.