libcint
general GTO integrals for quantum chemistry (by sunqm)
libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics (by evaleev)
libcint | libint | |
---|---|---|
1 | 2 | |
189 | 214 | |
- | - | |
6.7 | 9.2 | |
2 months ago | 28 days ago | |
C | C++ | |
BSD 2-clause "Simplified" License | GNU General Public License v3.0 or later |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
libcint
Posts with mentions or reviews of libcint.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2021-04-08.
libint
Posts with mentions or reviews of libint.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2021-04-08.
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I have written a blog post about my experience using Rust for scientific numerical applications
Libraries to compute the integrals like libint2 can be configured to used MPI. Therefore, you could wrap the library API using the rust foreign function interface to compute the integrals in parallel. It is not a piece of cake when calling it directly from C++, nor it would be from Rust.
What are some alternatives?
When comparing libcint and libint you can also consider the following projects:
nalgebra - Linear algebra library for Rust.
rsmpi - MPI bindings for Rust
node_crunch - Allows to distribute computations across several nodes
Haskell-abinitio - contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method