libint
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evaleev
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
- fix [E401](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes) - fix [W292](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes) - fix [W605](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)
When building Libint 2.7.2 with GCC-11.3.0 I am getting a failure with the test-permute. I am compiling/testing on a AMD EPYC 7H12 64-Core Processor with Red Hat Enterprise Linux 8.4....
Is it possible to build Libint2 with angular momentum greater than 7? It currently throws an error saying "Are you sure you know what you're doing?". I have density fitting...
Hi Ed, since libint2 computes the Boys function, I just wanted to make sure you're aware of [J. Chem. Phys. 155, 174117 (2021)](https://doi.org/10.1063/5.0062444) where Sandeep and Gregory have developed a...
While adding `Operator::erf_nuclear`/`Operator::erfc_nuclear` integrals to Psi4 (https://github.com/psi4/psi4/pull/2473), I noticed that the results from `libint2` don't agree with what WolframAlpha (don't have a Mathematica license, sorry 😄) gives me. Here's a...
Hi, it looks like libint2 can be compiled in `Nsph x Ncart x Nshell_set = 2 x 5 x 2 = 20` different possible ways. Even though only 5 of...
~At present, this PR is so EFV can oversee proposed changes to #205. It configures, but I haven't tried so much as building the compiler.~ Added 19 Jan - [x]...
I don't need the g12dkh integrals. I was only checking the build and found the below. Possibly something wrong on my end, so posting this to check if they've been...
I haven't investigated much (nor, clearly, worked out the defines), but there may be some header inclusions not quite working for the compiled c++11 interface. Is this in use downstream...