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Quantum chemistry written with OCaml
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2018-02-09 10:49:27 +01:00
Basis Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
Nuclei Introduces Simulation 2018-02-09 00:37:25 +01:00
Utils Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
_tags Introduces Simulation 2018-02-09 00:37:25 +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 Introduces Simulation 2018-02-09 00:37:25 +01:00
run_integrals.ml Introduces Simulation 2018-02-09 00:37:25 +01:00
Simulation.ml Forgot file 2018-02-09 00:42:26 +01:00

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

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