mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-14 01:53:39 +01:00
51 lines
1.1 KiB
OCaml
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 ;
|
|
]
|
|
|