grid
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theochem
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
The current boundary-value-problem for the Poisson solver is pretty robust. The initial value problem is a lot less robust. It's a good first issue to try to make this work...
After briefly reading about the issue. I tried to make a logo and add it to the documentation website. Hope this PR fixes #247 
Create a method inside MolGrid called `get_atomic_property` that takes in a atomic property as an array evaluated on the MolGrid.points and returns another atomic property of that array. This method...
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 -...
Added module and class for generic N grid integrations. This class is the base framework and on top of it, some porcelain will be added for the coulomb-exchange integrals.
- Made quick fixes to the docstrings so they are properly generated by sphinx. - Fixed links in the notebooks
Add logo
Related to #231. This removes the defected logo from the website and adds the new logo to the table of contents, it looks like this:  The...
Among the most efficient ways to integrate of a (hyper)cube are the [lattice rules](https://link.springer.com/book/10.1007/978-3-031-09951-9). There are several choices here, but probabilty the [embedded lattice rules](https://www.maths.unsw.edu.au/sites/default/files/amr06_35_0.pdf) are the easiest to implement,...