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QCaml
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Quantum chemistry written with OCaml
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Anthony Scemama db70b22629 Prepared inter-node 2019-03-29 23:39:47 +01:00
Basis Memory mapped 4idx 2019-03-29 17:38:19 +01:00
CI Reduced RAM in F12 2019-03-29 19:01:51 +01:00
MOBasis Fixed open shells CAS 2019-03-23 15:54:46 +01:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel_mpi Prepared inter-node 2019-03-29 23:39:47 +01:00
Parallel_serial Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Perturbation Fixed open shells CAS 2019-03-23 15:54:46 +01:00
SCF CAS+EN OK 2019-03-18 23:38:01 +01:00
Utils Memory mapped 4idx 2019-03-29 17:38:19 +01:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
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.merlin Working on determinants 2019-02-15 13:48:48 +01:00
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README.rst Working on parallel 2018-10-16 19:09:00 +02:00
Simulation.ml Generalized F12 2019-03-26 10:38:50 +01:00
Simulation.mli Generalized F12 2019-03-26 10:38:50 +01:00
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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
---------------