Max van Zyl

Results 9 comments of Max van Zyl

@gabrielasd, all of your changes look good to me. I just have the following two requests before I approve it to be merged: 1. [This equation](https://github.com/theochem/gbasis/blob/80af15b001a53af3abf9a76bb5c4ed02f3e3a49f/gbasis/contractions.py#L63C9-L64C87) in `contractions.py` translates to:...

Thanks, @gabrielasd. I'll approve this PR now.

In this PR and #147, I have just updated the **template** examples to make more sense (i.e., dimension of MO basis is same as dimension of AO basis and only...

@marco-2023, thanks for your updates to this notebook. The added visual aspects look really great! Based on my understanding of your message above, you want to make *separate* notebooks for...

@marco-2023, it looks to me like there are two nearly identical notebooks here: `Evaluations_electron_density.ipynb` and `Electron_density_and_gradient.ipynb`. Is there a reason for this? If I'm not mistaken, one of these is...

@marco-2023, in `Evaluations_1rdm_properties.ipynb`, you give an example showing calculations of positive definite kinetic energy density, but this is also done in `Evaluations_electron_density.ipynb`. I'm not sure we need to show this...

@marco-2023, the notebook looks pretty good to me. I pushed some formatting changes and things of that kind. I have three comments: 1. In the text below, `output` and `downloaded`...

@FarnazH, I have taken a look at this PR, and while there are obvious, easy changes to be made regarding `coord_types` as per PR #140, there seems to be a...

@FarnazH and @marco-2023, I have several comments: - There are some typos in the notebook (I may have missed some, so I encourage others to check for this, too): 1....