LCPQ/QCaml
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Anthony Scemama b3383ac523 Fixed overflow in Boys
2020-03-27 18:01:44 +01:00
Basis
Fixed tests
2020-03-27 15:54:03 +01:00
CI
map optimizations
2020-03-26 17:43:11 +01:00
data
Forgot file
2020-01-21 17:14:13 +01:00
MOBasis
map optimizations
2020-03-26 17:43:11 +01:00
Notebooks
Fixed overflow in Boys
2020-03-27 18:01:44 +01:00
Nuclei
Introduced phantom types for Bohr/Angstrom
2019-06-18 14:29:57 +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
Fixed open shells CAS
2019-03-23 15:54:46 +01:00
SCF
Preparing tests for Erf integrals
2020-03-26 16:24:41 +01:00
test_files
Fixed tests
2020-03-27 15:54:03 +01:00
Utils
Fixed overflow in Boys
2020-03-27 18:01:44 +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
Preparing tests for Erf integrals
2020-03-26 16:24:41 +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
Use Patched version of ocamlmpi
2020-02-04 11:46:24 +01:00
run_fci.ml
Improved FCI program
2020-02-20 23:27:45 +01:00
run_hartree_fock.ml
MPI improved and 3-electron F12 optimized
2020-02-05 17:41:57 +01:00
run_integrals.ml
Preparing tests for Erf integrals
2020-03-26 16:24:41 +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
Erf integrals correct, but mu needs to be checked
2020-03-26 19:49:29 +01:00
Simulation.ml
Erf integrals correct, but mu needs to be checked
2020-03-26 19:49:29 +01:00
Simulation.mli
Preparing tests for Erf integrals
2020-03-26 16:24:41 +01:00
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%