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Quantum chemistry written with OCaml
313 Commits 3 Branches 0 Tags 14 MiB
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Anthony Scemama b28212a959 Added Bitstring
2019-03-25 19:28:38 +01:00
Basis F12 matrix built as a stream 2019-03-25 16:50:36 +01:00
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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
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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
---------------