QCaml/mo/test/hf.ml

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);
  ]