LCPQ/QCaml
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Quantum chemistry written with OCaml
64 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
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Anthony Scemama 45361068a2 Introducing monocentric
2018-02-03 16:41:29 +01:00
Basis Introducing monocentric 2018-02-03 16:41:29 +01:00
Nuclei Inserted overlap 2018-01-22 23:19:24 +01:00
Utils Recursive Boys function + removed zerom cache 2018-02-02 21:55:41 +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
run_integrals.ml Small optimizations 2018-01-30 14:51:37 +01:00