diff --git a/Basis/GeneralBasis.ml b/Basis/GeneralBasis.ml index a6f3990..c979870 100644 --- a/Basis/GeneralBasis.ml +++ b/Basis/GeneralBasis.ml @@ -22,7 +22,9 @@ let read_shell ic = let shell, n = try - Scanf.sscanf (input_line ic) " %c %d " (fun shell n -> shell, n) + let line = input_line ic in + if String.trim line = "$END" then raise End_of_file; + Scanf.sscanf line "%c %d " (fun shell n -> shell, n) with | End_of_file -> raise No_shell | Scanf.Scan_failure m -> raise (Malformed_shell m) @@ -32,7 +34,7 @@ let read_shell ic = | 0 -> [] | i -> let contraction = let line = (input_line ic) in - try Scanf.sscanf line " %_d %f %f " + try Scanf.sscanf line "%_d %f %f " (fun exponent coefficient -> { exponent ; coefficient }) with _ -> raise (Malformed_shell (Printf.sprintf "Expected %d %c contractions, error at contraction %d:\n%s" @@ -63,19 +65,21 @@ let read_element ic = Some (element, Array.of_list (loop ()) ) with - | Element.ElementError _ -> None | End_of_file -> None let read filename = let ic = open_in filename in - let rec loop () = - match read_element ic with - | Some e -> e :: loop () - | None -> [] + let rec loop accu = + try + match read_element ic with + | Some e -> loop (e :: accu) + | None -> accu + with + Element.ElementError _ -> loop accu in - loop () + loop [] let combine basis_list = diff --git a/Notebooks/F12_matrix.ipynb b/Notebooks/F12_matrix.ipynb index 4ec56eb..6e584a8 100644 --- a/Notebooks/F12_matrix.ipynb +++ b/Notebooks/F12_matrix.ipynb @@ -16,9 +16,108 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val png_image : string -> unit = \n" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "- : unit = ()\n", + "Findlib has been successfully loaded. Additional directives:\n", + " #require \"package\";; to load a package\n", + " #list;; to list the available packages\n", + " #camlp4o;; to load camlp4 (standard syntax)\n", + " #camlp4r;; to load camlp4 (revised syntax)\n", + " #predicates \"p,q,...\";; to set these predicates\n", + " Topfind.reset();; to force that packages will be reloaded\n", + " #thread;; to enable threads\n", + "\n", + "- : unit = ()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/scemama/qp2/external/opam/4.07.1/lib/bytes: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/base64: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/base64/base64.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/result: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/result/result.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/unix.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/uuidm: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/uuidm/uuidm.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/easy-format: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/easy-format/easy_format.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/biniou: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/biniou/biniou.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/yojson: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/yojson/yojson.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/jupyter: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/jupyter.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/jupyter/notebook/jupyter_notebook.cma: loaded\n" + ] + }, + { + "data": { + "text/plain": [ + "val png_image : string -> Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 1, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamlbytecomp.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/compiler-libs/ocamltoplevel.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/bigarray.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/lacaml: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/lacaml.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/top: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/lacaml/top/lacaml_top.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/astring: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/astring/astring.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/cmdliner/cmdliner.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/seq: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/stdlib-shims/stdlib_shims.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/fmt: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_cli.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/fmt/fmt_tty.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/alcotest: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/alcotest/alcotest.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/ocaml/str.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/zarith: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/zarith/zarith.cma: loaded\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/getopt: added to search path\n", + "/home/scemama/qp2/external/opam/4.07.1/lib/getopt/getopt.cma: loaded\n" + ] + } + ], "source": [ "let png_image = print_endline ;;\n", "\n", @@ -58,7 +157,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -82,9 +181,20 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val pp_mo : Format.formatter -> MOBasis.t -> unit = \n" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "#install_printer AngularMomentum.pp_string ;;\n", "#install_printer Basis.pp ;;\n", @@ -127,15 +237,228 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 23, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val basis_filename : string = \"/home/scemama/qp2/data/basis/6-31g\"\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val aux_basis_filename : string = \"/home/scemama/qp2/data/basis/cc-pvdz\"\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val nuclei : Nuclei.t = [|(Element.N, 0.0000 0.0000 0.0000)|]\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val frozen_core : bool = true\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val multiplicity : int = 2\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val state : int = 1\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val basis : Basis.t =\n", + " \n", + " Atomic Basis set\n", + " ----------------\n", + "\n", + "-----------------------------------------------------------------------\n", + " # Angular Coordinates (Bohr) Exponents Coefficients\n", + " Momentum X Y Z\n", + "-----------------------------------------------------------------------\n", + " 1-3 S 0.0000 0.0000 0.0000 4.17351100e+03 1.83480000e-03\n", + " 6.27457900e+02 1.39950000e-02\n", + " 1.42902100e+02 6.85870000e-02\n", + " 4.02343300e+01 2.32241000e-01\n", + " 1.28202100e+01 4.69070000e-01\n", + " 4.39043700e+00 3.60455000e-01\n", + " \n", + " 1.16263580e+01 -1.14961000e-01\n", + " 2.71628000e+00 -1.69118000e-01\n", + " 7.72218000e-01 1.14585200e+00\n", + " \n", + " 2.12031300e-01 1.00000000e+00\n", + " \n", + " \n", + "-----------------------------------------------------------------------\n", + " 3-8 P 0.0000 0.0000 0.0000 1.16263580e+01 6.75800000e-02\n", + " 2.71628000e+00 3.23907000e-01\n", + " 7.72218000e-01 7.40895000e-01\n", + " \n", + " 2.12031300e-01 1.00000000e+00\n", + " \n", + " \n", + "-----------------------------------------------------------------------\n", + "\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val aux_basis : Basis.t =\n", + " \n", + " Atomic Basis set\n", + " ----------------\n", + "\n", + "-----------------------------------------------------------------------\n", + " # Angular Coordinates (Bohr) Exponents Coefficients\n", + " Momentum X Y Z\n", + "-----------------------------------------------------------------------\n", + " 1-6 S 0.0000 0.0000 0.0000 4.17351100e+03 1.83480000e-03\n", + " 6.27457900e+02 1.39950000e-02\n", + " 1.42902100e+02 6.85870000e-02\n", + " 4.02343300e+01 2.32241000e-01\n", + " 1.28202100e+01 4.69070000e-01\n", + " 4.39043700e+00 3.60455000e-01\n", + " \n", + " 1.16263580e+01 -1.14961000e-01\n", + " 2.71628000e+00 -1.69118000e-01\n", + " 7.72218000e-01 1.14585200e+00\n", + " \n", + " 2.12031300e-01 1.00000000e+00\n", + " \n", + " 9.04600000e+03 7.00000000e-04\n", + " 1.35700000e+03 5.38900000e-03\n", + " 3.09300000e+02 2.74060000e-02\n", + " 8.77300000e+01 1.03207000e-01\n", + " 2.85600000e+01 2.78723000e-01\n", + " 1.02100000e+01 4.48540000e-01\n", + " 3.83800000e+00 2.78238000e-01\n", + " 7.46600000e-01 1.54400000e-02\n", + " \n", + " 9.04600000e+03 -1.53000000e-04\n", + " 1.35700000e+03 -1.20800000e-03\n", + " 3.09300000e+02 -5.99200000e-03\n", + " 8.77300000e+01 -2.45440000e-02\n", + " 2.85600000e+01 -6.74590000e-02\n", + " 1.02100000e+01 -1.58078000e-01\n", + " 3.83800000e+00 -1.21831000e-01\n", + " 7.46600000e-01 5.49003000e-01\n", + " \n", + " 2.24800000e-01 1.00000000e+00\n", + " \n", + " \n", + "-----------------------------------------------------------------------\n", + " 3-14 P 0.0000 0.0000 0.0000 1.16263580e+01 6.75800000e-02\n", + " 2.71628000e+00 3.23907000e-01\n", + " 7.72218000e-01 7.40895000e-01\n", + " \n", + " 2.12031300e-01 1.00000000e+00\n", + " \n", + " 1.35500000e+01 3.99190000e-02\n", + " 2.91700000e+00 2.17169000e-01\n", + " 7.97300000e-01 5.10319000e-01\n", + " \n", + " 2.18500000e-01 1.00000000e+00\n", + " \n", + " \n", + "-----------------------------------------------------------------------\n", + " 19-24 D 0.0000 0.0000 0.0000 8.17000000e-01 1.00000000e+00\n", + " \n", + " \n", + "-----------------------------------------------------------------------\n", + "\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f12 : F12factor.t =\n", + " {F12factor.expo_s = 1.;\n", + " gaussian =\n", + " {GaussianOperator.coef_g =\n", + " [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n", + " expo_sg =\n", + " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", + " expo_sg_inv =\n", + " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val charge : int = 0\n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val simulation : Simulation.t = \n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let basis_filename = \"/home/scemama/qp2/data/basis/6-31g\" \n", "let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n", - "let nuclei = Nuclei.of_zmt_string \"c\" \n", - "let frozen_core = false\n", - "let multiplicity = 1\n", + "let nuclei = Nuclei.of_zmt_string \"n\" \n", + "let frozen_core = true \n", + "let multiplicity = 2\n", "let state = 1\n", "\n", "let basis = Basis.of_nuclei_and_basis_filenames ~nuclei [basis_filename] \n", @@ -153,9 +476,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 24, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val n_elec_alfa : int = 4\n", + "val n_elec_beta : int = 3\n", + "val n_elec : int = 7\n" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let n_elec_alfa, n_elec_beta, n_elec = \n", " let e = Simulation.electrons simulation in\n", @@ -171,9 +507,124 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 25, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "15 significant shell pairs computed in 0.005208 seconds\n", + "1\n", + "2\n", + "5\n", + "6\n", + "Computed ERIs in 0.026325 seconds\n", + "MOs =\n", + "\n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995805 -0.228629 -0 0 -0\n", + " 2 0.0207488 0.523688 2.54045E-16 1.78891E-15 -0\n", + " 3 0 -3.45043E-16 0.516899 5.11587E-15 0.306901\n", + " ... ... ... ... ...\n", + " 7 0 -0 0.381023 3.3482E-15 0.401251\n", + " 8 0 -6.37589E-16 -0.238604 0.273454 0.404641\n", + " 9 0 -6.8E-16 0.182264 0.357982 -0.309095\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0 0 0.0896964 4.08276E-15\n", + " 2 1.33506E-15 -3.60646E-15 -1.51213 -6.87142E-14\n", + " 3 -0.759946 0.656011 -2.25085E-15 -1.25628E-14\n", + " ... ... ... ...\n", + " 7 0.836375 -0.602939 2.17188E-15 1.39379E-14\n", + " 8 -0.523755 -0.608033 -2.87741E-14 0.655571\n", + " 9 0.400083 0.464461 -3.95033E-14 0.858218\n", + " \n" + ] + }, + { + "data": { + "text/plain": [ + "val hf : HartreeFock.t = \n", + "======================================================================\n", + " Restricted Open-shell Hartree-Fock \n", + "======================================================================\n", + "\n", + " ------------------------------------------------------------\n", + " # HF energy Convergence HOMO-LUMO\n", + " ------------------------------------------------------------\n", + " 1 -52.57862719 9.9817e-01 0.0835\n", + " 2 -54.20380931 2.2021e-01 0.2639\n", + " 3 -54.23392256 5.7771e-02 0.2682\n", + " 4 -54.24023663 2.1083e-02 0.2680\n", + " 5 -54.24159726 8.9827e-03 0.2673\n", + " 6 -54.24188853 4.2281e-03 0.2669\n", + " 7 -54.24195106 1.9862e-03 0.2667\n", + " 8 -54.24196836 1.6000e-05 0.2665\n", + " 9 -54.24196836 1.6302e-06 0.2665\n", + " 10 -54.24196843 3.8429e-08 0.2665\n", + " ------------------------------------------------------------\n", + "\n", + "\n", + " ============================================================\n", + " One-electron energy -73.7477460896\n", + " Kinetic 54.1465371332\n", + " Potential -127.8942832228\n", + " -------------------------------------------------------- \n", + " Two-electron energy 19.5057776578\n", + " Coulomb 26.0005985081\n", + " Exchange -6.4948208503\n", + " -------------------------------------------------------- \n", + " HF HOMO -5.3102635644\n", + " HF LUMO 1.9421331121\n", + " HF LUMO-LUMO 7.2523966765\n", + " -------------------------------------------------------- \n", + " Electronic energy -54.2419684318\n", + " Nuclear repulsion 0.0000000000\n", + " Hartree-Fock energy -54.2419684318\n", + " ============================================================\n", + " \n", + "\n" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mo_basis : MOBasis.t =\n", + " Eigenvalues: -15.681404 -0.961606 -0.451178 -0.195149 0.040479 \n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995805 -0.228629 -0 0 -0\n", + " 2 0.0207488 0.523688 2.54045E-16 1.78891E-15 -0\n", + " 3 0 -3.45043E-16 0.516899 5.11587E-15 0.306901\n", + " ... ... ... ... ...\n", + " 7 0 -0 0.381023 3.3482E-15 0.401251\n", + " 8 0 -6.37589E-16 -0.238604 0.273454 0.404641\n", + " 9 0 -6.8E-16 0.182264 0.357982 -0.309095\n", + " \n", + " Eigenvalues: 0.908849 0.950925 0.975309 0.912008 \n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0 0 0.0896964 4.08276E-15\n", + " 2 1.33506E-15 -3.60646E-15 -1.51213 -6.87142E-14\n", + " 3 -0.759946 0.656011 -2.25085E-15 -1.25628E-14\n", + " ... ... ... ...\n", + " 7 0.836375 -0.602939 2.17188E-15 1.39379E-14\n", + " 8 -0.523755 -0.608033 -2.87741E-14 0.655571\n", + " 9 0.400083 0.464461 -3.95033E-14 0.858218\n", + " \n", + " \n" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let hf = HartreeFock.make ~guess:`Hcore ~max_scf:10 simulation ;;\n", "\n", @@ -184,7 +635,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# FCI-F12" + " FCI-F12" ] }, { @@ -206,9 +657,58 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 26, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val f12 : F12factor.t =\n", + " {F12factor.expo_s = 1.;\n", + " gaussian =\n", + " {GaussianOperator.coef_g =\n", + " [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n", + " expo_sg =\n", + " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", + " expo_sg_inv =\n", + " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mo_num : int = 9\n" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val pp_spindet : Format.formatter -> Spindeterminant.t -> unit = \n" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val pp_det : Format.formatter -> Determinant.t -> unit = \n" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let f12 = Util.of_some @@ Simulation.f12 simulation \n", "\n", @@ -227,9 +727,109 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 27, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val simulation_aux : Simulation.t = \n" + ] + }, + "execution_count": 27, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "66 significant shell pairs computed in 0.050789 seconds\n", + "1\n", + "2\n", + "5\n", + "6\n", + "9\n", + "10\n", + "11\n", + "12\n", + "15\n", + "18\n", + "Computed ERIs in 0.889029 seconds\n" + ] + }, + { + "data": { + "text/plain": [ + "val aux_basis : MOBasis.t =\n", + " Eigenvalues: -15.681404 -0.961606 -0.451178 -0.195149 0.040479 \n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995805 -0.228629 -1.04121E-12 -1.20393E-11 -7.74166E-12\n", + " 2 0.0207488 0.523688 -3.08871E-13 -4.88506E-13 -3.2349E-13\n", + " 3 2.26649E-12 -2.08563E-12 0.516899 3.82452E-12 0.306901\n", + " ... ... ... ... ...\n", + " 22 0 0 0 0 -0\n", + " 23 0 0 0 0 -0\n", + " 24 0 0 0 0 -0\n", + " \n", + " Eigenvalues: 0.908849 0.950925 0.975309 0.912008 2.032635 \n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n", + " 1 -1.59863E-11 1.67271E-11 0.0896964 8.01274E-12 0\n", + " 2 7.28187E-13 -1.60327E-12 -1.51213 -2.11029E-13 0\n", + " 3 -0.759946 0.656011 -6.79771E-13 -6.65308E-12 0\n", + " ... ... ... ... ...\n", + " 22 -0 -0 0 0 0\n", + " 23 -0 -0 0 0 1\n", + " 24 -0 -0 0 0 0\n", + " \n", + " Eigenvalues: 2.209274 2.205946 2.198723 2.627905 18.044176 \n", + " -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n", + " 1 4.4959E-10 -2.92245E-09 -6.60522E-10 7.27202 39.53\n", + " 2 -2.27871E-11 1.81557E-11 8.06971E-11 -19.3218 -84.1067\n", + " 3 -8.99756 -28.2245 -4.1365 -1.31641E-12 -1.85784E-10\n", + " ... ... ... ... ...\n", + " 22 -0 -0 2.75019E-14 0 0\n", + " 23 -0 -0 0 0 0\n", + " 24 -3.45546E-14 -7.00504E-14 0 0 0\n", + " \n", + " Eigenvalues: 31.400935 31.392955 31.387019 476.102993 2.036553 \n", + " -- 16 -- -- 17 -- -- 18 -- -- 19 -- -- 20 --\n", + " 1 -2.50732E-08 -1.36441E-09 1.64713E-08 416.882 -2.63792E-11\n", + " 2 5.37419E-10 -1.14011E-10 5.52992E-10 -1.46938 4.55954E-13\n", + " 3 -190.497 18.1424 30.0485 -1.1041E-08 -1.61968E-10\n", + " ... ... ... ... ...\n", + " 22 1.51034E-13 2.01121E-13 1.28118E-13 0 -0.128674\n", + " 23 -0 -0 -0 0 -0\n", + " 24 -7.82065E-13 -0 -0 0 0.923094\n", + " \n", + " Eigenvalues: 2.033307 2.036684 2.036990 \n", + " -- 21 -- -- 22 -- -- 23 --\n", + " 1 -5.67082E-11 1.56263E-12 3.6287E-10\n", + " 2 9.80094E-13 -2.68735E-14 -6.29775E-12\n", + " 3 -4.74932E-12 1.67489E-13 -0\n", + " ... ... ...\n", + " 22 0.986223 -0.103886 -0.00379526\n", + " 23 0 0 -0\n", + " 24 -0.383449 0.0293605 0.00152471\n", + " \n", + " \n" + ] + }, + "execution_count": 27, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val aux_num : int = 23\n" + ] + }, + "execution_count": 27, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let simulation_aux = \n", " let charge = Charge.to_int @@ Simulation.charge simulation \n", @@ -255,9 +855,38 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 28, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "66 significant shell pairs computed in 0.842000 seconds\n", + "1\n", + "2\n", + "5\n", + "6\n", + "9\n", + "10\n", + "11\n", + "12\n", + "15\n", + "18\n", + "Computed ERIs in 17.257765 seconds\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "4-idx transformation \n", + "23 / 23\n", + "4-idx transformation \n", + "23 / 23\n" + ] + } + ], "source": [ "let () = ignore @@ MOBasis.f12_ints aux_basis\n", "let () = ignore @@ MOBasis.two_e_ints aux_basis" @@ -294,9 +923,73 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 29, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val cancel_singles : bool = false\n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_cabs : int list =\n", + " [10; 11; 12; 13; 14; 15; 16; 17; 18; 19; 20; 21; 22; 23]\n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_abs : int list =\n", + " [1; 2; 3; 4; 5; 6; 7; 8; 9; 10; 11; 12; 13; 14; 15; 16; 17; 18; 19; 20; 21;\n", + " 22; 23]\n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_in : int list = [1; 2; 3; 4; 5; 6; 7; 8; 9]\n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_a : Determinant.t -> int list = \n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_b : Determinant.t -> int list = \n" + ] + }, + "execution_count": 29, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let cancel_singles = false \n", "\n", @@ -328,9 +1021,30 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 30, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val h_one : int -> int -> '_weak2 -> float = \n" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val h_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = \n" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let h_one =\n", " let h = \n", @@ -361,9 +1075,40 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 31, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val f_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f_one : 'a -> 'b -> 'c -> float = \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f_one : int -> int -> '_weak2 -> float = \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let f_two = \n", " let two_e_ints = MOBasis.f12_ints aux_basis in\n", @@ -408,9 +1153,57 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 32, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val f12_integrals :\n", + " 'a ->\n", + " (int -> int -> '_weak2 -> float) *\n", + " (int -> int -> int -> int -> Spin.t -> Spin.t -> float) * 'b option = \n" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val h_ij : MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", + " \n" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f_ij : 'a -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", + " \n" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val hf_ij :\n", + " MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float list =\n", + " \n" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let f12_integrals mo_basis =\n", " ( f_one, f_two, None )\n", @@ -452,9 +1245,20 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 33, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val is_a_double : DeterminantSpace.t -> Determinant.t -> bool = \n" + ] + }, + "execution_count": 33, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let is_a_double det_space =\n", " let mo_class = DeterminantSpace.mo_class det_space in\n", @@ -485,9 +1289,64 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 34, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of determinants : 56 28 1568\n" + ] + }, + { + "data": { + "text/plain": [ + "val in_space : DeterminantSpace.t = \n" + ] + }, + "execution_count": 34, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of determinants : 1540 231 355740\n" + ] + }, + { + "data": { + "text/plain": [ + "val aux_space : DeterminantSpace.t = \n" + ] + }, + "execution_count": 34, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val det_space_in : unit -> Determinant.t Stream.t = \n" + ] + }, + "execution_count": 34, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val det_space_out : unit -> (Determinant.t * Determinant.t) Stream.t = \n" + ] + }, + "execution_count": 34, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let in_space = \n", " DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num\n", @@ -520,11 +1379,85 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 35, "metadata": { "scrolled": false }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val ci : CI.t =\n", + " {CI.e_shift = -54.2419683633284677; det_space = ; m_H = ;\n", + " m_S2 = ; eigensystem = ; n_states = 1}\n" + ] + }, + "execution_count": 35, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 1 0.0000000000 5.38465905e-01\n", + " 2 -0.0538262193 1.87217169e-01\n", + " 3 -0.0657011468 6.52524404e-02\n", + " 4 -0.0682884307 4.47790537e-02\n", + " 5 -0.0722202576 2.28670803e-02\n", + " 6 -0.0732730385 5.26351716e-03\n", + " 7 -0.0733234182 9.38250052e-04\n", + " 8 -0.0733249420 2.14671657e-04\n", + " 0 -0.0733250301 7.26676403e-05\n", + " 1 -0.0733250395 2.46738965e-05\n", + " 2 -0.0733250400 1.50948498e-05\n", + " 3 -0.0733250400 4.00236940e-06\n", + " 4 -0.0733250400 1.38596264e-06\n" + ] + }, + { + "data": { + "text/plain": [ + "val ci_coef : Lacaml.D.Mat.t =\n", + " \n", + "\n", + " -- 1 --\n", + " 1 0.701258\n", + " 2 0\n", + " 3 0\n", + " ...\n", + " 1566 0\n", + " 1567 0\n", + " 1568 0\n", + " \n", + "val ci_energy : Lacaml.D.Vec.t =\n", + " R1 R2 R3 R5 R6 R7\n", + " -54.3153 -54.1549 -53.2726 ... -51.7367 -51.4918 -50.3061\n" + ] + }, + "execution_count": 35, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 5 -0.0733250400 7.40047633e-07\n", + "\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 35, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let ci = CI.make ~n_states:state in_space\n", "\n", @@ -593,11 +1526,4450 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 36, "metadata": { - "scrolled": false + "scrolled": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val randomize : bool = false\n" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val out_list : (Determinant.t * Determinant.t) list =\n", + " [(phase:+1\n", + " a:+1 +++------+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +++------+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++-+-----+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++-+-----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-++-----+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-++-----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++--+----+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++--+----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-+-+----+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-+-+----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +--++----+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +--++----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++---+---+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++---+---+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-+--+---+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-+--+---+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +--+-+---+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +--+-+---+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +---++---+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +---++---+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++----+--+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++----+--+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-+---+--+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-+---+--+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +--+--+--+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +--+--+--+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +---+-+--+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +---+-+--+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +----++--+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +----++--+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++-----+-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++-----+-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-+----+-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-+----+-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +--+---+-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +--+---+-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +---+--+-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +---+--+-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +----+-+-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +----+-+-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-----++-+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-----++-+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 ++------++------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 ++------++------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +-+-----++------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", + "a:+1 +-+-----++------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ");\n", + "(phase:+1\n", + " a:+1 +--+----++------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ",\n", + "phase:+1\n", 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+--+-++---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "...]\n" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val det_a : Determinant.t array =\n", + " [|phase:+1\n", + " a:+1 +++------+------------------------------------------------------\n", + " b:+1 +++-------------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++-+-----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-++-----+------------------------------------------------------\n", + "b:+1 +++-------------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++--+----+------------------------------------------------------\n", + "b:+1 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+++-+-----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++-++-----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-+++-----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +++--+----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++-+-+----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-++-+----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++--++----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-+-++----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +--+++----------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +++---+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++-+--+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-++--+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++--+-+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-+-+-+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +--++-+---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 ++---++---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +-+--++---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 +--+-++---------------------------------------------------------\n", + "b:+1 +--++-----------------------------------------------------------\n", + ";\n", + "...|]\n" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let randomize = false\n", "\n", @@ -674,9 +6046,34 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 37, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val generate_alphas :\n", + " Determinant.t ->\n", + " Determinant.t -> int -> int -> int -> int -> Determinant.t list = \n" + ] + }, + "execution_count": 37, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val compute_HaaF :\n", + " CIMatrixElement.De.t ->\n", + " CIMatrixElement.De.t list -> CIMatrixElement.De.t -> float = \n" + ] + }, + "execution_count": 37, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let generate_alphas ki kj exc cabs l r =\n", " (* Check input excitation degree *)\n", @@ -819,9 +6216,33 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 38, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val check :\n", + " int ->\n", + " (CIMatrixElement.De.t -> CIMatrixElement.De.t -> float) ->\n", + " int -> int -> int -> int -> unit = \n" + ] + }, + "execution_count": 38, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val sum : 'a list -> ('a -> float) -> float = \n" + ] + }, + "execution_count": 38, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let check n integral_value exc cabs lexc rexc =\n", " let cpudet, cpuint = ref 0., ref 0. in\n", @@ -897,9 +6318,61 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 39, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val array_3_init :\n", + " int ->\n", + " int ->\n", + " int ->\n", + " (int -> int -> int -> float) ->\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 39, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val array_4_init :\n", + " int ->\n", + " int ->\n", + " int ->\n", + " int ->\n", + " (int -> int -> int -> int -> float) ->\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 39, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val array_5_init :\n", + " int ->\n", + " int ->\n", + " int ->\n", + " int ->\n", + " int ->\n", + " (int -> int -> int -> int -> int -> float) ->\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 39, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let array_3_init d1 d2 d3 f =\n", " let result = \n", @@ -967,9 +6440,27 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 40, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": "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+ }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "- : Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 40, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let _ = png_image \"0_1_11.png\"" ] @@ -1002,9 +6493,48 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 41, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> 'a -> float = \n" + ] + }, + "execution_count": 41, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "Failed: (135, 135) | 2.284769e+00 2.284769e+00 | 1.776357e-15 | cpu : 2.160390 0.491860\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 41, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let integral_value ki kj = \n", " (* Alpha-Beta *)\n", @@ -1042,11 +6572,234 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 42, "metadata": { "scrolled": false }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val m_0111_1H_1F : Lacaml.D.vec =\n", + " R1 R2 R3 R7 R8 R9\n", + " 1.23163 0.512679 0.379158 ... 1.15717 0.783246 0.94134\n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_1H_2Fa : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0 9.54805E-05 0.000949414 0.00102124 0.000612123\n", + " 2 0.0157601 0 0.00387182 0.0040609 0.00288411\n", + " 3 0.0123451 0.00482411 0 0.00262065 0.00153994\n", + " ... ... ... ... ...\n", + " 7 0.0638665 0.0309407 0.0280828 0.0291155 0.0201909\n", + " 8 0.035099 0.00993291 0.0123105 0.0128627 0.0095454\n", + " 9 0.0546496 0.0268732 0.0249878 0.0209954 0.02047\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0.00135039 0.00168769 -2.50132E-05 0.00127857\n", + " 2 0.00164244 0.00263016 -0.0049468 0.00145336\n", + " 3 -0.00786828 0.00262225 0.000307787 0.00154154\n", + " ... ... ... ...\n", + " 7 0.0210255 0 0.0169901 0.0199928\n", + " 8 0.0097481 0.0125132 0 0.00919583\n", + " 9 0.0187406 0.0232584 0.0154703 0\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_1H_2Fb : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.00838947 0.000802512 0.000774268 0.000824527 0.000531664\n", + " 2 0.0167558 0.00284141 0.00289398 0.00311638 0.00181881\n", + " 3 0.0138217 0.00142914 0.000717031 0.00205097 0.00097096\n", + " ... ... ... ... ...\n", + " 7 0.0672127 0.0297099 0.0280681 0.029107 0.022267\n", + " 8 0.0361343 0.0135355 0.0127802 0.0133849 0.00974314\n", + " 9 0.0572555 0.0267995 0.0251558 0.0264006 0.020602\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0.000838226 0.00108083 0.000590322 0.000787968\n", + " 2 0.00312393 0.0041991 0.00210452 0.00290152\n", + " 3 0.00156923 0.00296985 0.000876672 0.00188984\n", + " ... ... ... ...\n", + " 7 0.0206994 0.0254055 0.0187116 0.0196605\n", + " 8 0.00965382 0.0126909 0.00818378 0.00904916\n", + " 9 0.0183365 0.0228903 0.0168998 0.0166274\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Ha_1F : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0 0.00346355 -0.00957818 -0.0103791 -0.00586334\n", + " 2 -0.121634 0 -0.019873 -0.0209946 -0.0141534\n", + " 3 -0.115395 -0.0247239 0 -0.017339 -0.0100747\n", + " ... ... ... ... ...\n", + " 7 -0.405587 -0.140299 -0.129164 -0.134263 -0.0844326\n", + " 8 -0.207751 -0.0414479 -0.0574012 -0.0601297 -0.0438726\n", + " 9 -0.335499 -0.120993 -0.113422 -0.0875797 -0.091945\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0.0155848 -0.0192997 0.00228062 -0.0147839\n", + " 2 -0.0112498 -0.0169694 0.0224836 -0.0101282\n", + " 3 0.0322167 -0.0204013 -0.00423111 -0.013137\n", + " ... ... ... ...\n", + " 7 -0.106147 0 -0.0844097 -0.101048\n", + " 8 -0.0490936 -0.0626221 0 -0.0463651\n", + " 9 -0.0928575 -0.114335 -0.0760592 0\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Hb_1F : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 -0.267262 -0.0092275 -0.00385375 -0.00417671 -0.00235846\n", + " 2 -0.165952 -0.0180838 -0.0197588 -0.0214917 -0.0115557\n", + " 3 -0.149576 -0.0113644 -0.010116 -0.0155245 -0.00736965\n", + " ... ... ... ... ...\n", + " 7 -0.487134 -0.140774 -0.13287 -0.138318 -0.111128\n", + " 8 -0.253633 -0.0687529 -0.0664679 -0.0700869 -0.0486229\n", + " 9 -0.399565 -0.125537 -0.117439 -0.133629 -0.0946778\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0.00636217 -0.00785747 -0.00673128 -0.00603921\n", + " 2 -0.0272961 -0.0354992 -0.0184917 -0.0255632\n", + " 3 -0.0207391 -0.0252065 -0.0100414 -0.0170516\n", + " ... ... ... ...\n", + " 7 -0.111178 -0.151723 -0.0978176 -0.10573\n", + " 8 -0.0587109 -0.0765558 -0.0468344 -0.0550919\n", + " 9 -0.0962035 -0.118965 -0.0866369 -0.0978307\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Ha_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Hb_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Ha_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0111_2Hb_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> 'a -> float = \n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "Failed: (225, 225) | 2.333780e+00 2.333780e+00 | 1.776357e-15 | cpu : 2.156856 0.039502\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 42, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let m_0111_1H_1F = \n", " Vec.init mo_num (fun i -> \n", @@ -1161,9 +6914,27 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 43, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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+ }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "- : Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 43, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let _ = png_image \"0_1_22.png\"" ] @@ -1197,9 +6968,48 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 44, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> Determinant.t -> float = \n" + ] + }, + "execution_count": 44, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "OK: (22, 22) | -3.896807e-02 -3.896807e-02 | 6.245005e-17 | cpu : 2.708850 0.154509\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 44, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let integral_value ki kj = \n", " (* mos unoccupied in both I and J *)\n", @@ -1250,9 +7060,72 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 46, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val m_0122_Haa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 46, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0122_Hab :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 46, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> Determinant.t -> float = \n" + ] + }, + "execution_count": 46, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "OK: (22, 22) | -3.896807e-02 -3.896807e-02 | 6.938894e-17 | cpu : 2.688957 0.003098\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 46, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let m_0122_Haa = \n", " array_3_init mo_num mo_num mo_num (fun i j k ->\n", @@ -1316,11 +7189,29 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 47, "metadata": { "scrolled": true }, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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+ }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "- : Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 47, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let _ = png_image \"0_2_22.png\"" ] @@ -1351,9 +7242,48 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 48, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> 'a -> float = \n" + ] + }, + "execution_count": 48, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "OK: (95, 95) | -1.697991e-02 -1.697991e-02 | 2.775558e-17 | cpu : 3.329183 0.257722\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 48, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let integral_value ki kj = \n", " (* Alpha-Beta *)\n", @@ -1383,9 +7313,110 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 49, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val m_0222_Haa : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0 -1.0063E-05 -0.000334496 -0.000347188 -0.000267608\n", + " 2 -1.0063E-05 0 -0.00016695 -0.000173345 -0.000134367\n", + " 3 -0.000334496 -0.00016695 0 -0.00370788 -0.00334839\n", + " ... ... ... ... ...\n", + " 7 -0.000232416 -0.000151236 -0.000542986 -0.000572891 -2.9266E-05\n", + " 8 -4.11752E-05 -3.98219E-05 -0.000454591 -0.00047264 -0.000369248\n", + " 9 -0.000152836 -0.000112257 -0.000183496 -2.9266E-05 -0.000103812\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0.000165528 -0.000232416 -4.11752E-05 -0.000152836\n", + " 2 -0.000118652 -0.000151236 -3.98219E-05 -0.000112257\n", + " 3 -2.9266E-05 -0.000542986 -0.000454591 -0.000183496\n", + " ... ... ... ...\n", + " 7 -0.00083789 0 -0.000621663 -0.000807984\n", + " 8 -0.00053632 -0.000621663 0 -0.000518271\n", + " 9 -0.000728301 -0.000807984 -0.000518271 0\n", + " \n" + ] + }, + "execution_count": 49, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_0222_Hab : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 -0.0026356 -8.37274E-05 -0.000318312 -0.000329372 -0.000258412\n", + " 2 -8.37274E-05 -0.00329888 -0.00055028 -0.00055898 -0.000498185\n", + " 3 -0.000318312 -0.00055028 -0.00651939 -0.00351919 -0.00318906\n", + " ... ... ... ... ...\n", + " 7 -0.000177876 -0.000280993 -0.000526737 -0.000561143 -0.000637823\n", + " 8 -7.32564E-05 -0.000232089 -0.00062993 -0.000653508 -0.000521154\n", + " 9 -0.000106915 -0.000220198 -0.000196607 -0.000319215 -0.000105067\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 -0.000117975 -0.000177876 -7.32564E-05 -0.000106915\n", + " 2 -0.000228899 -0.000280993 -0.000232089 -0.000220198\n", + " 3 -0.000355709 -0.000526737 -0.00062993 -0.000196607\n", + " ... ... ... ...\n", + " 7 -0.00104342 -0.00180231 -0.000934604 -0.00100902\n", + " 8 -0.000825828 -0.000934604 -0.000964699 -0.00080225\n", + " 9 -0.000917478 -0.00100902 -0.00080225 -0.00135053\n", + " \n" + ] + }, + "execution_count": 49, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> 'a -> float = \n" + ] + }, + "execution_count": 49, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "OK: (58, 58) | -2.336186e-02 -2.336186e-02 | 3.122502e-17 | cpu : 3.329266 0.000941\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 49, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let m_0222_Haa = \n", " Mat.init_cols mo_num mo_num (fun i j ->\n", @@ -1433,9 +7464,27 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 50, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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+ }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "- : Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 50, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let _ = png_image \"1_1_11.png\"" ] @@ -1461,9 +7510,48 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 51, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> Determinant.t -> float = \n" + ] + }, + "execution_count": 51, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Checking ... \n", + " - 10 %\n", + " - 20 %\n", + " - 30 %\n", + " - 40 %\n", + " - 50 %\n", + " - 60 %\n", + " - 70 %\n", + " - 80 %\n", + " - 90 %\n", + " - 100 %\n", + "OK: (0, 0) | 0.000000e+00 0.000000e+00 | 0.000000e+00 | cpu : 4.151429 1.045428\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 51, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let integral_value ki kj = \n", " let i, k, s, phase =\n",