LCPQ/QCaml
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Anthony Scemama 1de449b0b9 Merge branch 'master' of gitlab.com:scemama/QCaml
2019-12-02 10:07:53 +01:00
Basis
Debugging
2019-11-20 16:42:28 +01:00
CI
Debugging
2019-11-20 16:42:28 +01:00
MOBasis
Debugging
2019-11-20 16:42:28 +01:00
Notebooks
Makefile OK for notebooks
2019-11-30 10:41:07 +01:00
Nuclei
Introduced phantom types for Bohr/Angstrom
2019-06-18 14:29:57 +02:00
Parallel_mpi
[@tailcall] statements
2019-09-10 18:39:14 +02:00
Parallel_serial
[@tailcall] statements
2019-09-10 18:39:14 +02:00
Perturbation
Fixed open shells CAS
2019-03-23 15:54:46 +01:00
SCF
Debugging
2019-11-20 16:42:28 +01:00
test_files
Added tests for AOBasis
2018-07-05 00:39:44 +02:00
Utils
Debugging
2019-11-20 16:42:28 +01:00
_tags
Makefile OK for notebooks
2019-11-30 10:41:07 +01:00
.gitignore
Choosing MPI or not at configuration
2019-01-15 15:17:34 +01:00
.merlin
minor changes
2019-06-19 14:04:57 +02:00
.ocamlinit
Makefile OK for notebooks
2019-11-30 10:41:07 +01:00
configure
Makefile OK for notebooks
2019-11-30 10:41:07 +01:00
INSTALL.md
Working on parallelism
2019-02-25 14:37:20 +01:00
LICENSE
Add LICENSE
2018-07-04 18:28:17 +00:00
Makefile.include
Makefile OK for notebooks
2019-11-30 10:41:07 +01:00
META
Opam package
2018-03-28 01:50:19 +02:00
myocamlbuild.ml
Erf
2018-02-01 22:19:23 +01:00
README.rst
Working on parallel
2018-10-16 19:09:00 +02:00
run_cas.ml
Accelerated 4idx
2019-04-05 16:54:38 +02:00
run_cis.ml
S2 is programmed in CI
2019-02-22 19:19:11 +01:00
run_fci_f12.ml
Removed duplicated code
2019-10-24 11:25:49 +02:00
run_fci.ml
F12 almost working
2019-03-22 19:15:59 +01:00
run_hartree_fock.ml
Rephasing
2019-11-14 10:58:57 +01:00
run_integrals.ml
Removed duplicated code
2019-10-24 11:25:49 +02:00
run_mp2.ml
Fixed open shells CAS
2019-03-23 15:54:46 +01:00
run_parallel.ml
Prepared inter-node
2019-03-29 23:39:47 +01:00
run_tests.ml
Working on pivoted Cholesky
2019-04-12 18:48:23 +02:00
Simulation.ml
Removed duplicated code
2019-10-24 11:25:49 +02:00
Simulation.mli
Removed duplicated code
2019-10-24 11:25:49 +02:00
style.css
Documentation and printing
2018-03-16 00:23:47 +01:00

README.rst 

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

* MPI : Message Passing Interface
* 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

Troubleshooting
---------------
Description
Quantum chemistry written with OCaml
ocamlpost-hf
Readme GPL-3.0 14 MiB
Languages
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%