theochem
Molecular Grid from Atomic Grids
There should be an easy-to-use functionality to get molecular grids from atomic grids, as well as an overall wrapper to take atomic positions and types and construct atomic grids directly, then molecular grids.
A starting point is to add a notebook that shows how to construct a molecular grid from atomic grids.
I agree with adding in the notebook on how to construct it using the initializer but I feel like the init method achieves the easy-to-use functionality if the user has an example
https://github.com/theochem/grid/blob/cdf1ec3d4282421968b3db215417f6fd09f486bc/src/grid/molgrid.py#L92-L98
There is also an example of using init in the code docs of molecular grid
The latter wrapper will depend on the radial grid and consequently the results of the grid assessment for picking a default radial grid
Until grid assessment is done, the default construction methods in mol_grid would be changed so that the rgrid methods and aim_weights are from Horton/Becke Weights, respectively.
- [ ] Address comments 1 and 2 from https://github.com/theochem/grid/pull/199#pullrequestreview-1738493652
- [ ] Double check the 2nd formula in the “Calculate Radial Electron Density Distribution” section
- [x] Probably we can identify the maximum radial electron density distribution using scipy
