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 1.e-10) "Energy" (-76.0267987006) (Mo.Hartree_fock.energy hf); let e_mp2 = Perturbation.Mp2.make ~frozen_core:true hf in Printf.printf "%s\n" (string_of_float e_mp2); check (float 1.e-10) "MP2" (-0.201621141207) (e_mp2) ]