LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
Quantum chemistry written with OCaml
122 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
Go to file
Anthony Scemama 23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
Basis Hartree-Fock OK 2018-02-22 18:20:45 +01:00
Nuclei Nuclear repulsion 2018-02-20 23:54:48 +01:00
Utils Hartree-Fock OK 2018-02-22 18:20:45 +01:00
.gitignore Lexer/Parser for basis sets 2017-12-30 19:06:07 +01:00
.merlin Nuclear repulsion 2018-02-20 23:54:48 +01:00
Makefile Nuclear repulsion 2018-02-20 23:54:48 +01:00
README.rst Introduces Simulation 2018-02-09 00:37:25 +01:00
Simulation.ml Hartree-Fock OK 2018-02-22 18:20:45 +01:00
_tags Introduces Simulation 2018-02-09 00:37:25 +01:00
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
run_integrals.ml Hartree-Fock OK 2018-02-22 18:20:45 +01:00

README.rst 

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

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