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Quantum chemistry written with OCaml
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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
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Perturbation Fixed open shells CAS 2019-03-23 15:54:46 +01:00
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test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
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README.rst Working on parallel 2018-10-16 19:09:00 +02:00
run_cas.ml Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
run_cis.ml S2 is programmed in CI 2019-02-22 19:19:11 +01:00
run_fci_f12.ml Matrix product in batches 2019-03-28 09:37:43 +01:00
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run_hartree_fock.ml Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
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run_parallel.ml Prepared inter-node 2019-03-29 23:39:47 +01:00
run_tests.ml Generalized bitstrings 2019-03-26 01:20:17 +01:00
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Simulation.mli Generalized F12 2019-03-26 10:38:50 +01:00
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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
---------------