LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2025-03-14 04:41:52 +01:00
Code Releases Activity
418 Commits 3 Branches 0 Tags
Go to file
Clone
Open with VS Code Open with VSCodium Open with Intellij IDEA
Download ZIP Download TAR.GZ Download BUNDLE
Anthony Scemama feb0c106e3 Image
2020-01-21 17:13:44 +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
data
Added logos
2020-01-21 11:17:51 +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
test_files
Added tests for AOBasis
2018-07-05 00:39:44 +02:00
Utils
Fixed DIIS
2019-12-05 15:10:14 +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
Notebook
2019-12-03 18:52:03 +01:00
.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
Image
2020-01-21 17:13:44 +01:00
LICENSE
Add LICENSE
2018-07-04 18:28:17 +00:00
Makefile.include
Revert changes + make clean
2020-01-20 09:42:16 +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.md
Image
2020-01-21 17:13:44 +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_f12.ml
Added frozen-core option to run
2020-01-13 11:39:40 +01:00
run_fci.ml
Adapt for Notebooks
2019-12-02 14:58:48 +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
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.md

QCaml (Quantum Camel)

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
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%