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13 lines
316 B
OCaml
13 lines
316 B
OCaml
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let basis_file = "test_files/cc-pvdz"
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let nuclei_file = "test_files/h2o.xyz"
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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let () =
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Alcotest.run "SCF test" [
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"Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis;
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]
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