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https://gitlab.com/scemama/QCaml.git
synced 2024-08-28 23:42:00 +02:00
Introduced Alcotest
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parent
4dec632e5a
commit
125e5dac4c
@ -18,7 +18,7 @@ ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
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default: $(ALL_EXE) doc
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tests: $(ALL_TESTS)
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tests: run_tests.native
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QCaml.odocl: $(MLIFILES)
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ls $(MLIFILES) | sed "s/\.mli//" > QCaml.odocl
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@ -48,7 +48,7 @@ doc: QCaml.odocl
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$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
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clean:
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$(OCAMLBUILD) -clean # rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte
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$(OCAMLBUILD) -clean # rm -rf _build $(ALL_EXE) *.native *.byte
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debug: run_integrals.native
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./debug.sh
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@ -6,5 +6,5 @@ Requirements
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* Zarith : Arbitrary-precision integers
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* gmp : GNU Multiple Precision arithmetic library
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* odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
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* Alcotest : Lightweight testing framework
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24
SCF/Guess.ml
24
SCF/Guess.ml
@ -51,3 +51,27 @@ let make ?(nocc=0) ~guess ao_basis =
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| `Huckel -> Huckel (huckel_guess ao_basis nocc)
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let test_case ao_basis =
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let test_hcore () =
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match make ~guess:`Hcore ao_basis with
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| Hcore matrix ->
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let a = Lacaml.D.Mat.to_array matrix in
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let reference =
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Lacaml.D.Mat.add
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(Lazy.force ao_basis.AOBasis.eN_ints |> NucInt.matrix)
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(Lazy.force ao_basis.AOBasis.kin_ints |> KinInt.matrix)
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|> Lacaml.D.Mat.to_array
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in
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Array.iteri (fun i x ->
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Alcotest.(check (array (float 1.e-15))) "same guess" a.(i) x) reference
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| _ -> assert false
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in
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[
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"HCore", `Quick, test_hcore;
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]
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@ -10,4 +10,4 @@ type t = guess
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val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t
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val test_case : AOBasis.t -> unit Alcotest.test_case list
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2
_tags
2
_tags
@ -1,4 +1,4 @@
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true: package(str,unix,bigarray,lacaml)
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true: package(str,unix,bigarray,lacaml,alcotest)
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<*.byte> : linkdep(Utils/math_functions.o), custom
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<*.native>: linkdep(Utils/math_functions.o)
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<odoc-ltxhtml>: not_hygienic
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2
opam
2
opam
@ -20,5 +20,5 @@ remove: [
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["ocamlfind" "remove" "QCaml"]
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]
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depends: [
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"ocamlfind" "lacaml" {build}
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"ocamlfind" "lacaml" "alcotest" {build}
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]
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12
run_tests.ml
Normal file
12
run_tests.ml
Normal file
@ -0,0 +1,12 @@
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let basis_file = "test_files/cc-pvdz"
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let nuclei_file = "test_files/h2o.xyz"
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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let () =
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Alcotest.run "SCF test" [
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"Guess", Guess.test_case simulation_closed_shell.Simulation.ao_basis;
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]
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26
test_files/caffeine.xyz
Normal file
26
test_files/caffeine.xyz
Normal file
@ -0,0 +1,26 @@
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24
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Caffeine
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1 -3.3804130 -1.1272367 0.5733036
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7 0.9668296 -1.0737425 -0.8198227
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6 0.0567293 0.8527195 0.3923156
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N -1.3751742 -1.0212243 -0.0570552
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C -1.2615018 0.2590713 0.5234135
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C -0.3068337 -1.6836331 -0.7169344
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C 1.1394235 0.1874122 -0.2700900
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N 0.5602627 2.0839095 0.8251589
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O -0.4926797 -2.8180554 -1.2094732
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C -2.6328073 -1.7303959 -0.0060953
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O -2.2301338 0.7988624 1.0899730
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H 2.5496990 2.9734977 0.6229590
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C 2.0527432 -1.7360887 -1.4931279
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H -2.4807715 -2.7269528 0.4882631
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H -3.0089039 -1.9025254 -1.0498023
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H 2.9176101 -1.8481516 -0.7857866
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H 2.3787863 -1.1211917 -2.3743655
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H 1.7189877 -2.7489920 -1.8439205
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C -0.1518450 3.0970046 1.5348347
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C 1.8934096 2.1181245 0.4193193
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N 2.2861252 0.9968439 -0.2440298
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H -0.1687028 4.0436553 0.9301094
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H 0.3535322 3.2979060 2.5177747
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H -1.2074498 2.7537592 1.7203047
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3371
test_files/cc-pvdz
Normal file
3371
test_files/cc-pvdz
Normal file
File diff suppressed because it is too large
Load Diff
5486
test_files/cc-pvqz
Normal file
5486
test_files/cc-pvqz
Normal file
File diff suppressed because it is too large
Load Diff
4273
test_files/cc-pvtz
Normal file
4273
test_files/cc-pvtz
Normal file
File diff suppressed because it is too large
Load Diff
5
test_files/h2o.xyz
Normal file
5
test_files/h2o.xyz
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@ -0,0 +1,5 @@
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3
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Water
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O 0. 0. 0.
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H -0.756950272703377558 0. -0.585882234512562827
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H 0.756950272703377558 0. -0.585882234512562827
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