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Quantum chemistry written with OCaml
Basis | ||
CI | ||
MOBasis | ||
Notebooks | ||
Nuclei | ||
Parallel_mpi | ||
Parallel_serial | ||
Perturbation | ||
SCF | ||
test_files | ||
Utils | ||
_tags | ||
.gitignore | ||
.merlin | ||
.ocamlinit | ||
configure | ||
INSTALL.md | ||
LICENSE | ||
Makefile.include | ||
META | ||
myocamlbuild.ml | ||
README.rst | ||
run_cas.ml | ||
run_cis.ml | ||
run_fci_f12.ml | ||
run_fci.ml | ||
run_hartree_fock.ml | ||
run_integrals.ml | ||
run_mp2.ml | ||
run_parallel.ml | ||
run_tests.ml | ||
Simulation.ml | ||
Simulation.mli | ||
style.css |
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 ---------------