LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
Quantum chemistry written with OCaml
201 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
Go to file
Anthony Scemama 381a22d499 Add LICENSE 2018-07-04 18:28:17 +00:00
Basis Added small_core function 2018-07-04 18:08:38 +02:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
SCF Introduced Alcotest 2018-07-04 20:24:57 +02:00
Utils Accelerated SCF 2018-07-04 18:42:26 +02:00
test_files Introduced Alcotest 2018-07-04 20:24:57 +02:00
.gitignore Opam package 2018-03-28 01:50:19 +02:00
.merlin Introduced Alcotest 2018-07-04 20:24:57 +02:00
.ocamlinit Removed gamess parser 2018-03-08 23:29:08 +01:00
INSTALL.md Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
LICENSE Add LICENSE 2018-07-04 18:28:17 +00:00
META Opam package 2018-03-28 01:50:19 +02:00
Makefile.include Introduced Alcotest 2018-07-04 20:24:57 +02:00
README.rst Introduced Alcotest 2018-07-04 20:24:57 +02:00
Simulation.ml Introduced AOBasis 2018-06-13 17:49:58 +02:00
_tags Introduced Alcotest 2018-07-04 20:24:57 +02:00
configure Opam package 2018-03-28 01:50:19 +02:00
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
opam Introduced Alcotest 2018-07-04 20:24:57 +02:00
run_hartree_fock.ml Pretty print RHF 2018-05-30 18:07:05 +02:00
run_integrals.ml Introduced AOBasis 2018-06-13 17:49:58 +02:00
run_tests.ml Introduced Alcotest 2018-07-04 20:24:57 +02:00
style.css Documentation and printing 2018-03-16 00:23:47 +01:00

README.rst 

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

* BLAS/LAPACK : Linear algebra
* LaCaml : LAPACK OCaml interface
* Zarith : Arbitrary-precision integers
* gmp : GNU Multiple Precision arithmetic library
* odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
* Alcotest : Lightweight testing framework