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Quantum chemistry written with OCaml
297 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
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Anthony Scemama 7633f01746 Added conjugate-gradient
2019-03-21 16:32:41 +01:00
Basis Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
CI Working on F12 2019-03-21 11:02:58 +01:00
MOBasis Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel_mpi Removed MPI busy waiting 2019-03-20 23:19:52 +01:00
Parallel_serial Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Perturbation CAS+EN OK 2019-03-18 23:38:01 +01:00
SCF CAS+EN OK 2019-03-18 23:38:01 +01:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
Utils Added conjugate-gradient 2019-03-21 16:32:41 +01:00
_tags Added Command_line module 2019-02-25 14:36:59 +01:00
.gitignore Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
.merlin Working on determinants 2019-02-15 13:48:48 +01:00
.ocamlinit Removed gamess parser 2018-03-08 23:29:08 +01:00
configure Fixed makefile for doc 2019-02-15 11:08:10 +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
Makefile.include Added conjugate-gradient 2019-03-21 16:32:41 +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.rst Working on parallel 2018-10-16 19:09:00 +02:00
run_cas.ml CAS+EN OK for 1 det 2019-03-19 00:10:34 +01:00
run_cis.ml S2 is programmed in CI 2019-02-22 19:19:11 +01:00
run_fci_f12.ml Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
run_fci.ml Improved arbitrary space 2019-03-04 23:27:08 +01:00
run_hartree_fock.ml Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
run_integrals.ml F12 integrals 2019-03-13 22:02:08 +01:00
run_mp2.ml Added MP2 2019-03-18 12:41:32 +01:00
run_parallel.ml Ordering is preserved 2018-10-22 19:10:38 +02:00
run_tests.ml Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
Simulation.ml CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
Simulation.mli CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
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
---------------