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Anthony Scemama 5691b450ed Add .gitlab-ci.yml
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
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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

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%