LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
Quantum chemistry written with OCaml
136 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
Go to file
Anthony Scemama f95d9740b6 Documentation 2018-03-03 22:13:14 +01:00
Basis CLeaning Zkey 2018-02-25 01:40:12 +01:00
HartreeFock Added HartreeFock 2018-02-23 18:44:31 +01:00
Nuclei Documentation 2018-03-03 22:13:14 +01:00
Utils Documentation 2018-03-03 22:13:14 +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
.ocamlinit Documentation 2018-02-24 23:57:38 +01:00
Makefile Documentation 2018-02-24 23:57:38 +01:00
README.rst Introduces Simulation 2018-02-09 00:37:25 +01:00
Simulation.ml Documentation 2018-03-03 22:13:14 +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_hartree_fock.ml Added HartreeFock 2018-02-23 18:44:31 +01:00
run_integrals.ml Removed TRR 2018-02-23 00:58:54 +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