LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
Quantum chemistry written with OCaml
413 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
Go to file
Anthony Scemama 3991f7e212 Revert changes + make clean 2020-01-20 09:42:16 +01:00
Basis Revert changes + make clean 2020-01-20 09:42:16 +01:00
CI Share memory for f12 arrays 2020-01-13 10:54:08 +01:00
MOBasis Parallelization in f12 2020-01-13 18:01:47 +01:00
Notebooks Finished F12Fast notebook 2020-01-07 18:47:54 +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 Adapt for Notebooks 2019-12-02 14:58:48 +01:00
Perturbation Fixed open shells CAS 2019-03-23 15:54:46 +01:00
SCF Fixed DIIS 2019-12-05 15:10:14 +01:00
Utils Fixed DIIS 2019-12-05 15:10:14 +01:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
.gitignore Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
.merlin Notebook 2019-12-03 18:52:03 +01:00
.ocamlinit 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
META Opam package 2018-03-28 01:50:19 +02:00
Makefile.include Revert changes + make clean 2020-01-20 09:42:16 +01:00
README.rst Working on parallel 2018-10-16 19:09:00 +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
_tags 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
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
run_cas.ml Adapt for Notebooks 2019-12-02 14:58:48 +01:00
run_cis.ml S2 is programmed in CI 2019-02-22 19:19:11 +01:00
run_fci.ml Adapt for Notebooks 2019-12-02 14:58:48 +01:00
run_fci_f12.ml Added frozen-core option to run 2020-01-13 11:39:40 +01:00
run_hartree_fock.ml Adapt for Notebooks 2019-12-02 14:58:48 +01:00
run_integrals.ml Updated run_integrals 2020-01-17 10:51:11 +01:00
run_mp2.ml Adapt for Notebooks 2019-12-02 14:58:48 +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
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
---------------