Introduced Alcotest

.merlin

@@ -1,5 +1,6 @@
 PKG str unix bigarray lacaml
 S .
+S Test
 S Nuclei
 S CI
 S Utils

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

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
 

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;
+  ]
+

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

_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)
 <odoc-ltxhtml>: not_hygienic

opam

@@ -20,5 +20,5 @@ remove: [
   ["ocamlfind" "remove" "QCaml"]
 ]
 depends: [
-  "ocamlfind" "lacaml" {build}
+  "ocamlfind" "lacaml" "alcotest" {build}
 ]

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;
+  ]

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     4.0436553     0.9301094
+H       0.3535322     3.2979060     2.5177747
+H      -1.2074498     2.7537592     1.7203047

test_files/h2o.xyz

@@ -0,0 +1,5 @@
+3
+Water
+O       0.                     0.   0.
+H      -0.756950272703377558   0.  -0.585882234512562827
+H       0.756950272703377558   0.  -0.585882234512562827