[REQUEST] Make lincint wrapper more flexible

[FarnazH]

Is there a change to the code or algorithm you would like to see? In the libcint wrapper:

• Add notation argument to allow for choosing between "chemist" and "physics" when computing electron_repulsion_integral.
• Add transform argument to all integral methods; make sure to keep arguments in the same order as original code.

These two items can be addressed in separate PRs.

[msricher]

The first one is implemented and is in the code right now.

[leila-pujal]

Maybe I am totally mistaken because sometimes with the Libcint class some things slip, but for the electron_repulsion here I was expecting and argument to pass what notation to choose so here it is choose based on what is passed. Maybe I am wrong and you can actually pass the argument already. If so, if you could add an example here that would be really helpful. Let me know what you think.

[FarnazH]

@msricher, I am confused too, and cannot take a closer look right now. You are right that the notation argument is supported, but it is not accessible when calling the electron_repulsion_integral as @leila-pujal mentioned.

Can you please give an example of how electron repulsion integrals can be computed with "chemists" notation?

[msricher]

Oh, that's right! I forgot to make the argument accessible with the user-facing functions. I will do that. Thank you both.

[leila-pujal]

No worries! Thanks a lot

[leila-pujal]

Do you think you can add this to PR #180 ?