10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-10-16 04:51:35 +02:00
Quantum chemistry written with OCaml
Go to file
2021-01-01 16:19:08 +00:00
Basis Added multipole integrals in run_integrals 2020-09-25 16:17:43 +02:00
CI Merlin 2020-05-05 00:29:00 +02:00
data Forgot file 2020-01-21 17:14:13 +01:00
MOBasis Removed Schwartz screening 2020-09-25 16:00:20 +02:00
Notebooks Added tikz files 2020-07-01 09:29:09 +02:00
Nuclei Merlin 2020-05-05 00:29:00 +02:00
Parallel_mpi MPI improved and 3-electron F12 optimized 2020-02-05 17:41:57 +01:00
Parallel_serial Fixed serial code 2020-01-28 17:57:29 +01:00
Perturbation Merlin 2020-05-05 00:29:00 +02:00
SCF Removed Schwartz screening 2020-09-25 16:00:20 +02:00
test_files Fixed tests 2020-03-27 15:54:03 +01:00
Utils Merlin 2020-05-05 00:29:00 +02:00
_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
.gitlab-ci.yml Add .gitlab-ci.yml 2021-01-01 16:19:08 +00:00
.merlin Merlin 2020-05-05 00:29:00 +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 Fix? 2020-04-14 15:53:07 +02:00
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 Improved EN 2020-03-27 18:20:56 +01:00
run_cis.ml S2 is programmed in CI 2019-02-22 19:19:11 +01:00
run_fci_f12.ml F12 with modifiable parameters 2020-05-08 01:16:55 +02:00
run_fci.ml Improved FCI and CAS 2020-02-27 01:02:00 +01:00
run_hartree_fock.ml Huckel is the default in run_hartree_fock 2020-05-20 23:51:05 +02:00
run_integrals.ml Added multipole integrals in run_integrals 2020-09-25 16:17:43 +02:00
run_Localisation.ml Simplified Localization 2020-07-12 02:38:46 +02:00
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_test_f12.ml f12 test file 2020-06-29 11:48:40 +02:00
run_tests.ml Renamed mu_erf into range_separation 2020-05-08 00:33:43 +02:00
Simulation.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00
Simulation.mli mu_erf propagated from input 2020-05-08 01:12:31 +02:00
style.css Documentation and printing 2018-03-16 00:23:47 +01:00

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