LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-21 11:53:31 +01:00
Code Releases Activity
Quantum chemistry written with OCaml
179 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
45d0c546ad
Go to file
Anthony Scemama 45d0c546ad Spherical works
2018-05-30 01:15:45 +02:00
Basis Spherical works 2018-05-30 01:15:45 +02:00
HartreeFock Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +02:00
Nuclei Documentation 2018-03-03 22:13:14 +01:00
Utils Spherical works 2018-05-30 01:15:45 +02:00
_tags Opam package 2018-03-28 01:50:19 +02:00
.gitignore Opam package 2018-03-28 01:50:19 +02:00
.merlin Nuclear repulsion 2018-02-20 23:54:48 +01:00
.ocamlinit Removed gamess parser 2018-03-08 23:29:08 +01:00
configure Opam package 2018-03-28 01:50:19 +02:00
INSTALL.md ContractedAtomicShell 2018-03-20 14:11:31 +01:00
Makefile.include Opam package 2018-03-28 01:50:19 +02:00
META Opam package 2018-03-28 01:50:19 +02:00
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
opam Opam package 2018-03-28 01:50:19 +02:00
README.rst ContractedAtomicShell 2018-03-20 14:11:31 +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
Simulation.ml Spherical works 2018-05-30 01:15:45 +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