diff --git a/.merlin b/.merlin index 83ecc10..0b4411f 100644 --- a/.merlin +++ b/.merlin @@ -1,5 +1,6 @@ PKG str unix bigarray lacaml S . +S Test S Nuclei S CI S Utils diff --git a/Makefile.include b/Makefile.include index cfce256..afec22d 100644 --- a/Makefile.include +++ b/Makefile.include @@ -18,7 +18,7 @@ ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE) default: $(ALL_EXE) doc -tests: $(ALL_TESTS) +tests: run_tests.native QCaml.odocl: $(MLIFILES) ls $(MLIFILES) | sed "s/\.mli//" > QCaml.odocl @@ -48,7 +48,7 @@ doc: QCaml.odocl $(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS) clean: - $(OCAMLBUILD) -clean # rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte + $(OCAMLBUILD) -clean # rm -rf _build $(ALL_EXE) *.native *.byte debug: run_integrals.native ./debug.sh diff --git a/README.rst b/README.rst index c4c6ea0..6783226 100644 --- a/README.rst +++ b/README.rst @@ -6,5 +6,5 @@ Requirements * Zarith : Arbitrary-precision integers * gmp : GNU Multiple Precision arithmetic library * odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml - +* Alcotest : Lightweight testing framework diff --git a/SCF/Guess.ml b/SCF/Guess.ml index a3cb000..ff1c89d 100644 --- a/SCF/Guess.ml +++ b/SCF/Guess.ml @@ -51,3 +51,27 @@ let make ?(nocc=0) ~guess ao_basis = | `Huckel -> Huckel (huckel_guess ao_basis nocc) + + + +let test_case ao_basis = + + let test_hcore () = + match make ~guess:`Hcore ao_basis with + | Hcore matrix -> + let a = Lacaml.D.Mat.to_array matrix in + let reference = + Lacaml.D.Mat.add + (Lazy.force ao_basis.AOBasis.eN_ints |> NucInt.matrix) + (Lazy.force ao_basis.AOBasis.kin_ints |> KinInt.matrix) + |> Lacaml.D.Mat.to_array + in + Array.iteri (fun i x -> + Alcotest.(check (array (float 1.e-15))) "same guess" a.(i) x) reference + | _ -> assert false + + in + [ + "HCore", `Quick, test_hcore; + ] + diff --git a/SCF/Guess.mli b/SCF/Guess.mli index be7fdd1..60ece2f 100644 --- a/SCF/Guess.mli +++ b/SCF/Guess.mli @@ -10,4 +10,4 @@ type t = guess val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t - +val test_case : AOBasis.t -> unit Alcotest.test_case list diff --git a/_tags b/_tags index dca8492..798b54d 100644 --- a/_tags +++ b/_tags @@ -1,4 +1,4 @@ -true: package(str,unix,bigarray,lacaml) +true: package(str,unix,bigarray,lacaml,alcotest) <*.byte> : linkdep(Utils/math_functions.o), custom <*.native>: linkdep(Utils/math_functions.o) : not_hygienic diff --git a/opam b/opam index c536dd4..1b18f49 100644 --- a/opam +++ b/opam @@ -20,5 +20,5 @@ remove: [ ["ocamlfind" "remove" "QCaml"] ] depends: [ - "ocamlfind" "lacaml" {build} + "ocamlfind" "lacaml" "alcotest" {build} ] diff --git a/run_tests.ml b/run_tests.ml new file mode 100644 index 0000000..fef0caa --- /dev/null +++ b/run_tests.ml @@ -0,0 +1,12 @@ +let basis_file = "test_files/cc-pvdz" +let nuclei_file = "test_files/h2o.xyz" + +let simulation_closed_shell = + Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file + + + +let () = + Alcotest.run "SCF test" [ + "Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis; + ] diff --git a/test_files/caffeine.xyz b/test_files/caffeine.xyz new file mode 100644 index 0000000..f197322 --- /dev/null +++ b/test_files/caffeine.xyz @@ -0,0 +1,26 @@ +24 +Caffeine +1 -3.3804130 -1.1272367 0.5733036 +7 0.9668296 -1.0737425 -0.8198227 +6 0.0567293 0.8527195 0.3923156 +N -1.3751742 -1.0212243 -0.0570552 +C -1.2615018 0.2590713 0.5234135 +C -0.3068337 -1.6836331 -0.7169344 +C 1.1394235 0.1874122 -0.2700900 +N 0.5602627 2.0839095 0.8251589 +O -0.4926797 -2.8180554 -1.2094732 +C -2.6328073 -1.7303959 -0.0060953 +O -2.2301338 0.7988624 1.0899730 +H 2.5496990 2.9734977 0.6229590 +C 2.0527432 -1.7360887 -1.4931279 +H -2.4807715 -2.7269528 0.4882631 +H -3.0089039 -1.9025254 -1.0498023 +H 2.9176101 -1.8481516 -0.7857866 +H 2.3787863 -1.1211917 -2.3743655 +H 1.7189877 -2.7489920 -1.8439205 +C -0.1518450 3.0970046 1.5348347 +C 1.8934096 2.1181245 0.4193193 +N 2.2861252 0.9968439 -0.2440298 +H -0.1687028 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