Haskell-abinitio

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method (by felipeZ)
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Haskell-abinitio reviews and mentions

Posts with mentions or reviews of Haskell-abinitio. We have used some of these posts to build our list of alternatives and similar projects. The last one was on 2021-04-08.
  • I have written a blog post about my experience using Rust for scientific numerical applications
    7 projects | /r/rust | 8 Apr 2021
    During my Ph.D., I made a Hartree-Fock implementation using Haskell (https://github.com/felipeZ/Haskell-abinitio). What I learnt from it is that most of the work is actually in implementing the integrals. But with Rust, you can take the integrals from libraries like libint2 (https://github.com/evaleev/libint) and focus on the implementation's physics. The integrals and the diagonalization of the resulting operators are the bottlenecks in both Hartree-Fock and DFT. So, if you take something like libint2 for the integrals and Nalgebra (https://nalgebra.org/) for the linear algebra, the application is going to be lightning-fast. But if you decide to implement the integrals yourself, I think it would take a significant time until you can reach the current Fortran/C++ implementation performance.

Stats

Basic Haskell-abinitio repo stats
1
13
0.0
over 7 years ago

felipeZ/Haskell-abinitio is an open source project licensed under Apache License 2.0 which is an OSI approved license.

The primary programming language of Haskell-abinitio is Haskell.

Popular Comparisons

  1. Haskell-abinitio VS libint
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  3. Haskell-abinitio VS nalgebra
  4. Haskell-abinitio VS libcint

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