LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
Quantum chemistry written with OCaml
224 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
Go to file
Anthony Scemama a194a1d61f Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Basis Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
CI Added sign in determinants 2018-07-20 19:02:56 +02:00
MOBasis Fixed 4-idx 2018-08-05 00:31:48 +02:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel_mpi Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Parallel_serial Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
SCF Four-idx transformation 2018-07-20 16:10:20 +02:00
Utils Fixed 4-idx 2018-08-05 00:31:48 +02:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
.gitignore Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
.merlin Added sign in determinants 2018-07-20 19:02:56 +02:00
.ocamlinit Removed gamess parser 2018-03-08 23:29:08 +01:00
INSTALL.md Broadcasts 2018-10-17 18:48:39 +02:00
LICENSE Add LICENSE 2018-07-04 18:28:17 +00:00
META Opam package 2018-03-28 01:50:19 +02:00
Makefile.include Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
README.rst Working on parallel 2018-10-16 19:09:00 +02:00
Simulation.ml Optimized parallel ERI 2018-10-23 14:37:02 +02:00
_tags Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
configure Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
myocamlbuild.ml Erf 2018-02-01 22:19:23 +01:00
run_cis.ml Forgot file 2018-08-04 23:18:32 +02:00
run_hartree_fock.ml Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
run_integrals.ml Introduced AOBasis 2018-06-13 17:49:58 +02:00
run_parallel.ml Ordering is preserved 2018-10-22 19:10:38 +02:00
run_tests.ml Added sign in determinants 2018-07-20 19:02:56 +02:00
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
---------------