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psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Add Grid Tutorial #117

Closed VHchavez closed 2 years ago

VHchavez commented 3 years ago

Description

Addition of a tutorial that exemplifies how to calculate quantities, specifically the molecular orbitals, on a grid different than the DFT grid. Useful for people who want to visualize quantities without needing a cube file. The tutorial ended up covering some material already in the current 4a. My guess is that this tutorial could replace the current 4a.

I spoke with @dgasmith, and he mentioned the possibility of moving the subject into its own folder. This could be a great idea If additional grid tutorials (@hokru 👀) are added. I hope you can help take a look as well, @hokru. Hopefully, there are not too many Psi4 malpractices in it 😅. Thanks!

Status

dgasmith commented 3 years ago

I think you accidentally removed the old tutorial and replaced with it with your new one? Having the be 4a/4b I think makes sense for now.

dgasmith commented 3 years ago

Reading through your comment I think they should approach different topics? 4a was a "compute the DFT energy" while 4b is more "cast arbitrary orbital-like matrices to a grid". It has been awhile since I have seen this folder so go easy on me.

VHchavez commented 3 years ago

Reading through your comment I think they should approach different topics? 4a was a "compute the DFT energy" while 4b is more "cast arbitrary orbital-like matrices to a grid". It has been awhile since I have seen this folder so go easy on me.

No problem! 4a_DFT_Grids plots how the DFT grid looks, whereas the 4b does talk about "cast arbitrary orbital-like matrices to a grid" but is specifically oriented to computing the exchange-correlation energy. The tutorial does show what was already in 4a_DFT_Grids. It also focuses on generating the blocks of points from scratch, and it uses them to visualize the orbitals. I guess that it can be seen as the combination of 4a and 4b.

I initially had this new tutorial as 4f until I noticed the similarities with 4a.

VHchavez commented 2 years ago

I think it's ready!

VHchavez commented 2 years ago

Hello Daniel 🐶! Just wondering if there's anything else we want to add/fix before merging?

dgasmith commented 2 years ago

Let's do it! This looks amazing- thanks!