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QCaml/mo/test/hf.ml
2020-12-07 14:12:35 +01:00

25 lines
697 B
OCaml

open Alcotest
open Particles
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
let tests =
[ "HF Water", `Quick, fun () ->
let nuclei =
wd ^ Filename.dir_sep ^ "water.xyz"
|> Nuclei.of_xyz_file
in
let basis_filename =
wd ^ Filename.dir_sep ^ "cc-pvdz"
in
let ao_basis =
Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
~cartesian:false ~nuclei basis_filename
in
let simulation = Simulation.make ~nuclei ao_basis in
let hf = Mo.Hartree_fock.make ~guess:`Huckel simulation in
Format.printf "%a" (Mo.Hartree_fock.pp) hf;
check (float 2.e-10) "Energy" (-76.0267987005) (Mo.Hartree_fock.energy hf);
]