From 096e5fd4546b2215c08063d40b3c7e3b67e23367 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 19 May 2020 22:41:25 +0200 Subject: [PATCH] Charge and multiplicity in run_integrals --- Notebooks/F12_fast.ipynb | 5599 ++++++++++++++++++++++++++++++++++++-- run_integrals.ml | 23 +- 2 files changed, 5393 insertions(+), 229 deletions(-) diff --git a/Notebooks/F12_fast.ipynb b/Notebooks/F12_fast.ipynb index 81c558e..8e47f32 100644 --- a/Notebooks/F12_fast.ipynb +++ b/Notebooks/F12_fast.ipynb @@ -18,7 +18,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 5, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:15:59.908500Z", @@ -34,7 +34,7 @@ "val png_image : string -> unit = \n" ] }, - "execution_count": 1, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" }, @@ -55,78 +55,15 @@ "- : unit = ()\n" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/scemama/qp2/external/opam/4.10.0/lib/bytes: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/base64: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/base64/base64.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/compiler-libs: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/compiler-libs/ocamlcommon.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/result: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/result/result.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ppx_deriving/runtime: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ppx_deriving/runtime/ppx_deriving_runtime.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ppx_deriving_yojson/runtime: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ppx_deriving_yojson/runtime/ppx_deriving_yojson_runtime.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/unix.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/uuidm: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/uuidm/uuidm.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/easy-format: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/easy-format/easy_format.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/biniou: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/biniou/biniou.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/yojson: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/yojson/yojson.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/jupyter: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/jupyter/jupyter.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/jupyter/notebook: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/jupyter/notebook/jupyter_notebook.cma: loaded\n" - ] - }, { "data": { "text/plain": [ "val png_image : string -> Jupyter_notebook.display_id = \n" ] }, - "execution_count": 1, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/compiler-libs/ocamlbytecomp.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/compiler-libs/ocamltoplevel.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/bigarray.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/lacaml: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/lacaml/lacaml.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/lacaml/top: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/lacaml/top/lacaml_top.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/astring: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/astring/astring.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/cmdliner: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/cmdliner/cmdliner.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/seq: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/stdlib-shims: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/stdlib-shims/stdlib_shims.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/fmt: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/fmt/fmt.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/fmt/fmt_cli.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/fmt/fmt_tty.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/re: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/re/re.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/alcotest: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/alcotest/alcotest.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/ocaml/str.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/zarith: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/zarith/zarith.cma: loaded\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/getopt: added to search path\n", - "/home/scemama/qp2/external/opam/4.10.0/lib/getopt/getopt.cma: loaded\n" - ] } ], "source": [ @@ -170,7 +107,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 6, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.033900Z", @@ -203,7 +140,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 7, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.095400Z", @@ -219,7 +156,7 @@ "val pp_mo : Format.formatter -> MOBasis.t -> unit = \n" ] }, - "execution_count": 3, + "execution_count": 7, "metadata": {}, "output_type": "execute_result" } @@ -270,7 +207,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 10, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.287500Z", @@ -287,7 +224,7 @@ "val basis_filename : string = \"/home/scemama/qp2/data/basis/6-31g\"\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -297,7 +234,7 @@ "val aux_basis_filename : string = \"/home/scemama/qp2/data/basis/cc-pvdz\"\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -307,7 +244,7 @@ "val nuclei : Nuclei.t = [|(Element.C, 0.0000 0.0000 0.0000)|]\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -317,7 +254,7 @@ "val frozen_core : bool = false\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -327,7 +264,7 @@ "val multiplicity : int = 1\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -337,7 +274,25 @@ "val state : int = 1\n" ] }, - "execution_count": 4, + "execution_count": 10, + "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_g =\n", + " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", + " expo_g_inv =\n", + " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" + ] + }, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -379,7 +334,7 @@ "\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -454,25 +409,7 @@ "\n" ] }, - "execution_count": 4, - "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_g =\n", - " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", - " expo_g_inv =\n", - " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" - ] - }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -482,7 +419,7 @@ "val charge : int = 0\n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -492,7 +429,7 @@ "val simulation : Simulation.t = \n" ] }, - "execution_count": 4, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -505,22 +442,22 @@ "let multiplicity = 1\n", "let state = 1\n", "\n", - "let basis = Basis.of_nuclei_and_basis_filenames ~nuclei [basis_filename] \n", - "let aux_basis = Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filename :: []) \n", "let f12 = F12factor.gaussian_geminal 1.0 \n", + "let basis = Basis.of_nuclei_and_basis_filenames ~f12 ~nuclei [basis_filename] \n", + "let aux_basis = Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filename :: []) \n", "let charge = 0 \n", "\n", "\n", "let simulation =\n", " Simulation.make \n", - " ~f12 ~charge ~multiplicity ~nuclei\n", + " ~charge ~multiplicity ~nuclei\n", " ~cartesian:true\n", " basis\n" ] }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 11, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.298200Z", @@ -538,7 +475,7 @@ "val n_elec : int = 6\n" ] }, - "execution_count": 5, + "execution_count": 11, "metadata": {}, "output_type": "execute_result" } @@ -560,7 +497,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 12, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.474000Z", @@ -574,33 +511,33 @@ "name": "stdout", "output_type": "stream", "text": [ - "15 significant shell pairs computed in 0.013028 seconds\n", + "15 significant shell pairs computed in 0.030632 seconds\n", "1\n", "2\n", "3\n", "6\n", - "Computed ERIs in 0.083199 seconds\n", + "Computed ERIs in 0.141639 seconds\n", "MOs =\n", "\n", "\n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.995189 -0.236456 0 -0 0\n", - " 2 0.0272807 0.573253 0 2.23673E-15 0\n", - " 3 -0.00753288 0.50151 0 -2.90078E-15 0\n", - " ... ... ... ... ...\n", - " 7 -0 -0 0.028973 0.7796 -0.0935272\n", - " 8 -0 -0 0.269658 0.0144514 0.61693\n", - " 9 -0 -0 -0.260237 0.10177 0.628851\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995189 -0.236456 -0 -0 0\n", + " 2 0.0272807 0.573253 -0 -0 0\n", + " 3 -0.00753288 0.50151 -0 -6.64951E-16 0\n", + " ... ... ... ... ...\n", + " 7 -0 -0 -0.0346136 -0.103467 0.874392\n", + " 8 -0 6.53154E-16 0.374215 -0.0232294 0.0788015\n", + " 9 -0 7.4731E-16 0.00656013 0.779165 0.118461\n", " \n", "\n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", - " 1 -0 0.0649867 -0 0\n", - " 2 -4.19726E-16 -1.62901 5.23178E-16 0\n", - " 3 -0 1.63955 -1.33409E-15 0\n", - " ... ... ... ...\n", - " 7 0.0892087 0 -0.920636 0.088067\n", - " 8 0.830283 0 -0.0170658 -0.580913\n", - " 9 -0.801275 0 -0.120181 -0.592138\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0 0.0649867 -0 -0\n", + " 2 -1.35345E-15 -1.62901 -0 -0\n", + " 3 7.04525E-16 1.63955 -0 -0\n", + " ... ... ... ...\n", + " 7 -0.106576 -0 0.122185 -0.823344\n", + " 8 1.15222 -0 0.0274317 -0.074201\n", + " 9 0.0201988 -0 -0.920122 -0.111546\n", " \n" ] }, @@ -640,7 +577,7 @@ "\n" ] }, - "execution_count": 6, + "execution_count": 12, "metadata": {}, "output_type": "execute_result" }, @@ -649,29 +586,29 @@ "text/plain": [ "val mo_basis : MOBasis.t =\n", " Eigenvalues: -11.127416 -0.632049 -0.269831 0.131526 0.151773 \n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.995189 -0.236456 0 -0 0\n", - " 2 0.0272807 0.573253 0 2.23673E-15 0\n", - " 3 -0.00753288 0.50151 0 -2.90078E-15 0\n", - " ... ... ... ... ...\n", - " 7 -0 -0 0.028973 0.7796 -0.0935272\n", - " 8 -0 -0 0.269658 0.0144514 0.61693\n", - " 9 -0 -0 -0.260237 0.10177 0.628851\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995189 -0.236456 -0 -0 0\n", + " 2 0.0272807 0.573253 -0 -0 0\n", + " 3 -0.00753288 0.50151 -0 -6.64951E-16 0\n", + " ... ... ... ... ...\n", + " 7 -0 -0 -0.0346136 -0.103467 0.874392\n", + " 8 -0 6.53154E-16 0.374215 -0.0232294 0.0788015\n", + " 9 -0 7.4731E-16 0.00656013 0.779165 0.118461\n", " \n", " Eigenvalues: 0.786913 0.828232 0.869410 0.849164 \n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", - " 1 -0 0.0649867 -0 0\n", - " 2 -4.19726E-16 -1.62901 5.23178E-16 0\n", - " 3 -0 1.63955 -1.33409E-15 0\n", - " ... ... ... ...\n", - " 7 0.0892087 0 -0.920636 0.088067\n", - " 8 0.830283 0 -0.0170658 -0.580913\n", - " 9 -0.801275 0 -0.120181 -0.592138\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0 0.0649867 -0 -0\n", + " 2 -1.35345E-15 -1.62901 -0 -0\n", + " 3 7.04525E-16 1.63955 -0 -0\n", + " ... ... ... ...\n", + " 7 -0.106576 -0 0.122185 -0.823344\n", + " 8 1.15222 -0 0.0274317 -0.074201\n", + " 9 0.0201988 -0 -0.920122 -0.111546\n", " \n", " \n" ] }, - "execution_count": 6, + "execution_count": 12, "metadata": {}, "output_type": "execute_result" } @@ -702,7 +639,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 13, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:00.507100Z", @@ -726,7 +663,7 @@ " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" ] }, - "execution_count": 7, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" }, @@ -736,7 +673,7 @@ "val mo_num : int = 9\n" ] }, - "execution_count": 7, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" }, @@ -746,7 +683,7 @@ "val pp_spindet : Format.formatter -> Spindeterminant.t -> unit = \n" ] }, - "execution_count": 7, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" }, @@ -756,7 +693,7 @@ "val pp_det : Format.formatter -> Determinant.t -> unit = \n" ] }, - "execution_count": 7, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" } @@ -779,7 +716,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 17, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:03.181400Z", @@ -795,7 +732,7 @@ "val simulation_aux : Simulation.t = \n" ] }, - "execution_count": 8, + "execution_count": 17, "metadata": {}, "output_type": "execute_result" }, @@ -803,7 +740,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "66 significant shell pairs computed in 0.122791 seconds\n", + "66 significant shell pairs computed in 0.170052 seconds\n", "1\n", "2\n", "3\n", @@ -814,7 +751,7 @@ "12\n", "15\n", "18\n", - "Computed ERIs in 2.253815 seconds\n" + "Computed ERIs in 3.375684 seconds\n" ] }, { @@ -822,59 +759,59 @@ "text/plain": [ "val aux_basis : MOBasis.t =\n", " Eigenvalues: -11.127416 -0.632049 -0.269831 0.131526 0.151773 \n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.995189 -0.236456 8.68506E-12 4.39594E-12 -7.46805E-12\n", - " 2 0.0272807 0.573253 -4.95565E-12 -5.67405E-12 -4.47366E-13\n", - " 3 -0.00753288 0.50151 -8.79918E-13 -7.15566E-13 2.36287E-13\n", - " ... ... ... ... ...\n", - " 22 0 0 -0 -0 0\n", - " 23 0 0 -0 -0 0\n", - " 24 0 0 -0 -0 0\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0.995189 -0.236456 -6.99905E-13 3.74871E-12 -1.80137E-11\n", + " 2 0.0272807 0.573253 1.6881E-12 1.54414E-12 2.46497E-12\n", + " 3 -0.00753288 0.50151 2.32851E-13 4.16589E-13 1.21024E-12\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: 0.786913 0.828232 0.869410 0.849164 1.471540 \n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n", - " 1 -9.38797E-12 0.0649867 -5.92171E-12 -1.01808E-11 2.71822E-13\n", - " 2 1.16966E-12 -1.62901 -8.06973E-13 6.55834E-12 -5.57185E-14\n", - " 3 6.63605E-13 1.63955 5.0525E-13 1.12933E-12 -2.61365E-15\n", - " ... ... ... ... ...\n", - " 22 0 0 0 0 -0.866025\n", - " 23 0 0 0 0 0\n", - " 24 0 0 0 0 0\n", + " Eigenvalues: 0.786913 0.828232 0.869410 0.849164 1.480837 \n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n", + " 1 2.65719E-12 0.0649867 3.37785E-12 1.73781E-11 0\n", + " 2 2.11976E-13 -1.62901 3.37812E-13 3.5811E-12 0\n", + " 3 -1.352E-13 1.63955 -1.27564E-13 -8.81657E-13 0\n", + " ... ... ... ... ...\n", + " 22 0 0 0 0 -0.866025\n", + " 23 0 0 0 0 0\n", + " 24 0 0 0 0 0\n", " \n", - " Eigenvalues: 1.031908 1.024910 1.028381 1.247024 25.947498 \n", - " -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n", - " 1 4.00353E-10 -8.57233E-11 1.06969E-10 3.79632 -2.36312E-10\n", - " 2 1.4024E-10 1.19157E-12 9.07568E-12 -10.5897 -8.33662E-10\n", - " 3 3.79392E-12 7.24542E-12 -1.17682E-11 53.7881 -1.17393E-10\n", - " ... ... ... ... ...\n", - " 22 0 -0 0 -0 0\n", - " 23 0 -0 0 -0 1.05805E-13\n", - " 24 0 -0 0 -0 0\n", + " Eigenvalues: 1.033846 1.027840 1.023514 1.247024 25.958539 \n", + " -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n", + " 1 -3.09588E-10 2.21922E-10 -9.52402E-10 3.79632 -6.98298E-09\n", + " 2 1.67373E-10 1.08424E-10 1.58507E-10 -10.5897 1.20079E-09\n", + " 3 3.96217E-11 1.2302E-11 6.11965E-11 53.7881 5.40421E-10\n", + " ... ... ... ... ...\n", + " 22 -0 0 0 -0 -0\n", + " 23 1.4274E-14 0 0 -0 2.39877E-13\n", + " 24 -1.04644E-14 -1.17777E-14 0 -0 -0\n", " \n", - " Eigenvalues: 25.902263 25.896210 18.767112 377.619959 1.471980 \n", + " Eigenvalues: 25.891758 25.895674 18.767112 377.619959 1.478100 \n", " -- 16 -- -- 17 -- -- 18 -- -- 19 -- -- 20 --\n", - " 1 -1.81712E-09 7.6446E-09 27.2935 436.547 7.08629E-12\n", - " 2 -7.15883E-10 2.38277E-09 -127.494 -10.9671 -2.66825E-13\n", - " 3 -1.90088E-11 -1.74694E-11 -21.2025 -23.8199 -3.9535E-13\n", + " 1 9.02237E-09 -1.52394E-08 27.2935 436.547 1.14358E-12\n", + " 2 1.49437E-09 4.31003E-09 -127.494 -10.9671 -4.3086E-14\n", + " 3 -2.24755E-10 1.44203E-09 -21.2025 -23.8199 -6.40841E-14\n", " ... ... ... ... ...\n", - " 22 0 0 -0 0 -0.0208586\n", - " 23 0 0 -0 0 -0.442591\n", - " 24 0 0 -0 0 0.0417173\n", + " 22 1.08099E-13 1.08791E-13 -0 0 -0.210667\n", + " 23 1.28809E-13 0 -0 0 0.86485\n", + " 24 -2.16198E-13 -2.17582E-13 -0 0 0.421334\n", " \n", - " Eigenvalues: 1.478279 1.478333 1.471737 \n", + " Eigenvalues: 1.480427 1.470884 1.461621 \n", " -- 21 -- -- 22 -- -- 23 --\n", - " 1 -1.36007E-11 -2.98191E-11 6.74696E-10\n", - " 2 5.12555E-13 1.12961E-12 -2.54412E-11\n", - " 3 7.58688E-13 1.66236E-12 -3.76295E-11\n", + " 1 -7.95748E-13 1.61942E-12 5.76543E-10\n", + " 2 2.98909E-14 -6.0852E-14 -2.17012E-11\n", + " 3 4.43594E-14 -9.03033E-14 -3.22277E-11\n", " ... ... ...\n", - " 22 -0.0667224 0.492879 0.0467273\n", - " 23 0.890945 0.100348 0.0161496\n", - " 24 0.133445 -0.985758 -0.0934546\n", + " 22 -0.188927 0.412218 -0.00158824\n", + " 23 0.10621 0.490651 -0.00399134\n", + " 24 0.377853 -0.824436 0.00317648\n", " \n", " \n" ] }, - "execution_count": 8, + "execution_count": 17, "metadata": {}, "output_type": "execute_result" }, @@ -884,7 +821,7 @@ "val aux_num : int = 23\n" ] }, - "execution_count": 8, + "execution_count": 17, "metadata": {}, "output_type": "execute_result" } @@ -901,8 +838,8 @@ " GeneralBasis.combine [\n", " general_basis ; GeneralBasis.read aux_basis_filename\n", " ]\n", - " |> Basis.of_nuclei_and_general_basis nuclei\n", - " |> Simulation.make ~f12 ~charge ~multiplicity ~nuclei \n", + " |> Basis.of_nuclei_and_general_basis ~f12 nuclei\n", + " |> Simulation.make ~charge ~multiplicity ~nuclei \n", "\n", "\n", "let aux_basis = \n", @@ -914,7 +851,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 18, "metadata": { "ExecuteTime": { "end_time": "2020-03-30T10:16:41.349200Z", @@ -928,7 +865,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "66 significant shell pairs computed in 1.895893 seconds\n", + "66 significant shell pairs computed in 2.944168 seconds\n", "1\n", "2\n", "3\n", @@ -939,7 +876,7 @@ "12\n", "15\n", "18\n", - "Computed ERIs in 35.957611 seconds\n" + "Computed ERIs in 47.577040 seconds\n" ] }, { @@ -993,11 +930,75 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 19, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val cancel_singles : bool = false\n" + ] + }, + "execution_count": 19, + "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": 19, + "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": 19, + "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": 19, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_a : Determinant.t -> int list = \n" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val mos_b : Determinant.t -> int list = \n" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let cancel_singles = false \n", "\n", @@ -1031,11 +1032,32 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 20, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val h_one : int -> int -> '_weak1 -> float = \n" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val h_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = \n" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let h_one =\n", " let h = \n", @@ -1068,11 +1090,32 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 21, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val f_two : int -> int -> int -> int -> Spin.t -> Spin.t -> float = \n" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f_one : 'a -> 'b -> 'c -> float = \n" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let f_two = \n", " let two_e_ints = MOBasis.f12_ints aux_basis in\n", @@ -1121,11 +1164,59 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 22, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val f12_integrals :\n", + " 'a ->\n", + " ('b -> 'c -> 'd -> float) *\n", + " (int -> int -> int -> int -> Spin.t -> Spin.t -> float) * 'e option = \n" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val h_ij : MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", + " \n" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val f_ij : 'a -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", + " \n" + ] + }, + "execution_count": 22, + "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": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let f12_integrals mo_basis =\n", " ( f_one, f_two, None )\n", @@ -1169,11 +1260,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 23, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val is_a_double : DeterminantSpace.t -> Determinant.t -> bool = \n" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let is_a_double det_space =\n", " let mo_class = DeterminantSpace.mo_class det_space in\n", @@ -1204,11 +1306,66 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 24, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of determinants : 84 84 7056\n" + ] + }, + { + "data": { + "text/plain": [ + "val in_space : DeterminantSpace.t = \n" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of determinants : 1771 1771 3136441\n" + ] + }, + { + "data": { + "text/plain": [ + "val aux_space : DeterminantSpace.t = \n" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val det_space_in : unit -> Determinant.t Stream.t = \n" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val det_space_out : unit -> (Determinant.t * Determinant.t) Stream.t = \n" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let in_space = \n", " DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num\n", @@ -1241,12 +1398,91 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 25, "metadata": { "hidden": true, "scrolled": false }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val ci : CI.t =\n", + " {CI.e_shift = -37.5503734698766749; det_space = ; m_H = ;\n", + " m_S2 = ; eigensystem = ; n_states = 1}\n" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 1 0.0000000000 4.27876562e-01\n", + " 2 -0.0892428622 1.30475694e-01\n", + " 3 -0.0992140908 8.74622552e-02\n", + " 4 -0.1022422166 2.82063810e-02\n", + " 5 -0.1043598897 3.75067379e-02\n", + " 6 -0.1065557159 4.71900677e-02\n", + " 7 -0.1080257508 1.17050850e-02\n", + " 8 -0.1082438353 4.19578665e-03\n", + " 0 -0.1082636845 1.74312819e-03\n", + " 1 -0.1082673418 7.12907013e-04\n", + " 2 -0.1082677387 3.29773623e-04\n", + " 3 -0.1082678068 1.62017164e-04\n", + " 4 -0.1082678363 1.97376384e-04\n", + " 5 -0.1082678767 1.65667212e-04\n", + " 6 -0.1082678966 1.24231166e-04\n", + " 7 -0.1082679014 1.06697750e-05\n", + " 8 -0.1082679016 5.05286931e-06\n", + " 0 -0.1082679016 2.52890819e-06\n" + ] + }, + { + "data": { + "text/plain": [ + "val ci_coef : Lacaml.D.Mat.t =\n", + " \n", + "\n", + " -- 1 --\n", + " 1 -0.780949\n", + " 2 -0\n", + " 3 -0\n", + " ...\n", + " 7054 -0\n", + " 7055 -0\n", + " 7056 -3.12865E-06\n", + " \n", + "val ci_energy : Lacaml.D.Vec.t =\n", + " R1 R2 R3\n", + " -37.6586 -36.7238 -36.2286\n" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " 1 -0.1082679016 4.37907116e-07\n", + "\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 25, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let ci = CI.make ~n_states:state in_space\n", "\n", @@ -1321,12 +1557,4451 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 26, "metadata": { "hidden": true, "scrolled": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val randomize : bool = false\n" + ] + }, + "execution_count": 26, + "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", + " 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"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", + " 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+-++------------------------------------------------------------\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 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+-++------------------------------------------------------------\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", + "a:+1 +----+-+--------------------------------------------------------\n", + "b:+1 -+++------------------------------------------------------------\n", + ";\n", + "phase:+1\n", + "a:+1 -+---+-+--------------------------------------------------------\n", + "b:+1 -+++------------------------------------------------------------\n", + ";\n", + "...|]\n" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let randomize = false\n", "\n", @@ -1403,11 +6078,35 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 27, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val generate_alphas :\n", + " Determinant.t -> Determinant.t -> int -> Determinant.t list = \n" + ] + }, + "execution_count": 27, + "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": 27, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let generate_alphas ki kj exc =\n", " (* Check input excitation degree *)\n", @@ -1533,11 +6232,35 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 28, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val check :\n", + " int ->\n", + " (CIMatrixElement.De.t -> CIMatrixElement.De.t -> float) -> int -> unit =\n", + " \n" + ] + }, + "execution_count": 28, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val sum : 'a list -> ('a -> float) -> float = \n" + ] + }, + "execution_count": 28, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let check n integral_value exc =\n", " let cpudet, cpuint = ref 0., ref 0. in\n", @@ -1613,11 +6336,63 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 29, "metadata": { "hidden": true }, - "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": 29, + "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": 29, + "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": 29, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let array_3_init d1 d2 d3 f =\n", " let result = \n", @@ -1689,11 +6464,141 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 30, "metadata": { "hidden": true }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val m_0111_1H_1F : Lacaml.D.vec = R1 R2 R3 R7 R8 R9\n", + " 0 0 0 ... 0 0 0\n" + ] + }, + "execution_count": 30, + "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 4.14783E-05 0.000191898 5.819E-05 3.17034E-05\n", + " 2 0.00285395 0 0.00130169 0.000700753 0.000516776\n", + " 3 0.0048103 0.000752348 0 0.00113768 0.000719116\n", + " ... ... ... ... ...\n", + " 7 -0.00384068 -0.00136624 -0.00343863 -0.00255958 -0.00227812\n", + " 8 0.0164152 0.0118156 0.0104307 0.00609247 0.00526221\n", + " 9 0.0169861 0.0119274 0.010345 0.00631195 0.00505777\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0.000201004 -1.30762E-06 0.000334712 0.000361198\n", + " 2 0.000232139 -0.00168234 0.00083308 0.00101706\n", + " 3 -0.00387497 0.000450355 0.00302132 0.00343988\n", + " ... ... ... ...\n", + " 7 -0.00166296 0 0.00138345 0.00154153\n", + " 8 0.00316903 0.00287547 0 0.0177299\n", + " 9 0.0026978 0.00232342 0.00673081 0\n", + " \n", + "val m_0111_2Ha_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 30, + "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 0.00296502 0.00298831 0.00488797 0.000118822 -0.000472343\n", + " 2 0.00298831 -0.00136007 -0.00413131 -0.0063196 -0.00598212\n", + " 3 0.00488797 -0.00413131 -0.00712707 -0.00508589 -0.00503032\n", + " ... ... ... ... ...\n", + " 7 -0.00407169 -0.00213075 -0.0040668 -0.00417519 -0.00370227\n", + " 8 0.0160284 0.0113906 0.0122954 0.00422564 0.00433285\n", + " 9 0.0166196 0.0110531 0.0122398 0.00511694 0.0023468\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0.0112593 -0.00407169 0.0160284 0.0166196\n", + " 2 0.00920231 -0.00213075 0.0113906 0.0110531\n", + " 3 0.00825183 -0.0040668 0.0122954 0.0122398\n", + " ... ... ... ...\n", + " 7 0.0043954 -0.00205631 0.0045038 0.00403087\n", + " 8 0.0150589 0.0045038 0.0198249 0.0230215\n", + " 9 0.0158986 0.00403087 0.0230215 0.0220599\n", + " \n", + "val m_0111_2Hb_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 30, + "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": 30, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> 'a -> float = \n" + ] + }, + "execution_count": 30, + "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: (5594, 5594) | -2.621269e-01 -2.621269e-01 | 9.992007e-16 | cpu : 605.920079 0.214178\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let m_0111_1H_1F = \n", " Vec.init mo_num (fun i -> \n", @@ -1867,12 +6772,262 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 31, "metadata": { "hidden": true, "scrolled": false }, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "val m_1111_1H_1F : Lacaml.D.mat =\n", + " \n", + "\n", + " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", + " 1 0 0 0 0 0\n", + " 2 0 0 0 0 0\n", + " 3 0 0 0 0 0\n", + " ... ... ... ... ...\n", + " 7 0 0 0 0 0\n", + " 8 0 0 0 0 0\n", + " 9 0 0 0 0 0\n", + " \n", + "\n", + " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", + " 1 0 0 0 0\n", + " 2 0 0 0 0\n", + " 3 0 0 0 0\n", + " ... ... ... ...\n", + " 7 0 0 0 0\n", + " 8 0 0 0 0\n", + " 9 0 0 0 0\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_2Ha_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_2Hb_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_2Ha_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_2Hb_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1121_2Ha_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1121_2Hb_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1121_2Ha_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1121_2Hb_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1122_va :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_1H_2Fa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1122_v2 :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1122_v3 :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1111_1H_2Fb :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Array3.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1122_oa :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val m_1122_o :\n", + " (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t =\n", + " \n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "text/plain": [ + "val integral_value : Determinant.t -> Determinant.t -> float = \n" + ] + }, + "execution_count": 31, + "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: (1, 35) | 1.340491e-02 1.340491e-02 | 2.775558e-17 | cpu : 79.129396 0.030664\n" + ] + }, + { + "data": { + "text/plain": [ + "- : unit = ()\n" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "let m_1111_1H_1F = \n", " Mat.init_cols mo_num mo_num (fun i k -> \n", diff --git a/run_integrals.ml b/run_integrals.ml index b749308..0ff96e4 100644 --- a/run_integrals.ml +++ b/run_integrals.ml @@ -1,16 +1,22 @@ -let out_file : string option ref = ref None -let basis_file : string option ref = ref None -let nuclei_file : string option ref = ref None -let range_separation : float option ref = ref None +let out_file : string option ref = ref None +let basis_file : string option ref = ref None +let nuclei_file : string option ref = ref None +let charge : int option ref = ref None +let multiplicity : int option ref = ref None +let range_separation : float option ref = ref None let speclist = [ ( "-b" , Arg.String (fun x -> basis_file := Some x), "File containing the atomic basis set") ; + ( "-c" , Arg.Int (fun x -> charge := Some x), + "Total charge of the system") ; + ( "-m" , Arg.Int (fun x -> multiplicity := Some x), + "Multiplicity of the system") ; ( "-x" , Arg.String (fun x -> nuclei_file := Some x), "File containing the nuclear coordinates") ; - ( "-m" , Arg.Float (fun x -> range_separation := Some x), - "Value of mu, the range separation factor.") ; + ( "-u" , Arg.Float (fun x -> range_separation := Some x), + "Value of mu, the range separation factor") ; ] let run () = @@ -23,10 +29,13 @@ let run () = | None -> raise (Invalid_argument "Coordinate file should be specified with -x") | Some x -> x and range_separation = !range_separation + and charge = !charge + and multiplicity = !multiplicity in let s = - Simulation.of_filenames ?range_separation ~nuclei:nuclei_file basis_file + Simulation.of_filenames ?range_separation ?charge ?multiplicity + ~nuclei:nuclei_file basis_file in print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;