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Quantum chemistry written with OCaml
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Anthony Scemama 6d78d155f4 Added functor for Two-electron integrals
2019-03-08 17:47:58 +01:00
Basis Added functor for Two-electron integrals 2019-03-08 17:47:58 +01:00
CI Improved Huckel guess 2019-03-05 00:55:08 +01:00
MOBasis Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel_mpi Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
Parallel_serial Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
SCF Improved Huckel guess 2019-03-05 00:55:08 +01:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
Utils Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
_tags Added Command_line module 2019-02-25 14:36:59 +01:00
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INSTALL.md Working on parallelism 2019-02-25 14:37:20 +01:00
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Makefile.include Added functor for Two-electron integrals 2019-03-08 17:47:58 +01:00
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README.rst Working on parallel 2018-10-16 19:09:00 +02:00
run_cis.ml S2 is programmed in CI 2019-02-22 19:19:11 +01:00
run_fci.ml Improved arbitrary space 2019-03-04 23:27:08 +01:00
run_hartree_fock.ml Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
run_integrals.ml S2 is programmed in CI 2019-02-22 19:19:11 +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
---------------