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Anthony Scemama f94f54e4d9 Single excitations
2019-02-18 15:39:26 +01:00
Basis
Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml
2019-01-15 15:18:22 +01:00
CI
Single excitations
2019-02-18 15:39:26 +01:00
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
test_files
Added tests for AOBasis
2018-07-05 00:39:44 +02:00
Utils
Single/Double excitation operators
2019-02-18 12:41:54 +01:00
_tags
Choosing MPI or not at configuration
2019-01-15 15:17:34 +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
Broadcasts
2018-10-17 18:48:39 +02:00
LICENSE
Add LICENSE
2018-07-04 18:28:17 +00:00
Makefile.include
Fixed makefile for doc
2019-02-15 11:08:10 +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_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
Single excitations
2019-02-18 15:39:26 +01:00
Simulation.ml
Optimized parallel ERI
2018-10-23 14:37:02 +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
---------------
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%