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QCaml/mo/test/guess.ml

51 lines
1.1 KiB
OCaml

open Alcotest
open Particles
open Operators
open Mo.Guess
open Linear_algebra
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
let test_case ao_basis =
let test_hcore () =
match make ~guess:`Hcore ao_basis with
| Hcore matrix ->
let a = Matrix.to_array matrix in
let reference =
Matrix.add
(Ao.Basis.eN_ints ao_basis)
(Ao.Basis.kin_ints ao_basis)
|> Matrix.to_array
in
Array.iteri (fun i x ->
let message =
Printf.sprintf "Guess line %d" (i)
in
check (array (float 1.e-15)) message a.(i) x) reference
| _ -> assert false
in
[
"HCore", `Quick, test_hcore;
]
let tests =
List.concat [
let nuclei =
wd ^ Filename.dir_sep ^ "water.xyz"
|> Nuclei.of_xyz_file
in
let basis_filename =
wd ^ Filename.dir_sep ^ "cc-pvdz"
in
let rs = 0.5 in
let operators = [ Operator.of_range_separation rs ] in
let ao_basis =
Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
~operators ~cartesian:false ~nuclei basis_filename
in
test_case ao_basis ;
]