LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 04:13:33 +01:00
Code Releases Activity
Quantum chemistry written with OCaml
81 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
d7c3c9f6b7
Go to file
Anthony Scemama d7c3c9f6b7 Introducing unique shell pairs
2018-02-07 13:33:25 +01:00
Basis Introducing unique shell pairs 2018-02-07 13:33:25 +01:00
Nuclei Inserted overlap 2018-01-22 23:19:24 +01:00
Utils Indentation 2018-02-03 19:01:30 +01:00
_tags Store ERI in a genarray 2018-02-02 10:10:05 +01:00
.gitignore Lexer/Parser for basis sets 2017-12-30 19:06:07 +01:00
Makefile Optimization 2018-02-02 01:25:10 +01:00
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
README.rst Documentation 2018-02-06 18:12:19 +01:00
run_integrals.ml All one- and two- electron integrals OK 2018-02-06 17:39:14 +01:00

README.rst 

Requirements
------------

* gmp : GNU Multiple Precision arithmetic library
* zarith : Arbitrary-precision integers
* BLAS/LAPACK : Linear algebra
* LaCaml : LAPACK OCaml interface
* SklMl : Parallel skeletons for OCaml