From e9a54103f1228c39d929f6687d114fcd401dc9be Mon Sep 17 00:00:00 2001 From: kevinsung Date: Wed, 20 Sep 2023 01:35:02 +0000 Subject: [PATCH] deploy: 854a6ce26b0712b0695af67c3cd93b1ba443534d --- .doctrees/environment.pickle | Bin 1451126 -> 1451102 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 24 +-- .../tutorials/02-orbital-rotation.ipynb | 32 ++-- .../tutorials/03-double-factorized.ipynb | 140 +++++++++--------- .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 54 +++---- .../tutorials/03-double-factorized.doctree | Bin 54355 -> 54325 bytes .doctrees/tutorials/04-lucj.doctree | Bin 39076 -> 39064 bytes _modules/ffsim/random.html | 2 +- searchindex.js | 2 +- tutorials/01-introduction.ipynb | 24 +-- tutorials/02-orbital-rotation.ipynb | 32 ++-- tutorials/03-double-factorized.html | 60 ++++---- tutorials/03-double-factorized.ipynb | 140 +++++++++--------- tutorials/04-lucj.html | 22 +-- tutorials/04-lucj.ipynb | 54 +++---- 15 files changed, 293 insertions(+), 293 deletions(-) diff 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--git a/.doctrees/nbsphinx/tutorials/01-introduction.ipynb b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb index b793f492f..da461b7a9 100644 --- a/.doctrees/nbsphinx/tutorials/01-introduction.ipynb +++ b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:00.720118Z", - "iopub.status.busy": "2023-09-20T00:05:00.719692Z", - "iopub.status.idle": "2023-09-20T00:05:01.106493Z", - "shell.execute_reply": "2023-09-20T00:05:01.105581Z" + "iopub.execute_input": "2023-09-20T01:34:52.136968Z", + "iopub.status.busy": "2023-09-20T01:34:52.136627Z", + "iopub.status.idle": "2023-09-20T01:34:52.429111Z", + "shell.execute_reply": "2023-09-20T01:34:52.428582Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:01.111714Z", - "iopub.status.busy": "2023-09-20T00:05:01.110229Z", - "iopub.status.idle": "2023-09-20T00:05:01.116809Z", - "shell.execute_reply": "2023-09-20T00:05:01.116084Z" + "iopub.execute_input": "2023-09-20T01:34:52.432828Z", + "iopub.status.busy": "2023-09-20T01:34:52.431752Z", + "iopub.status.idle": "2023-09-20T01:34:52.436656Z", + "shell.execute_reply": "2023-09-20T01:34:52.436203Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:01.121897Z", - "iopub.status.busy": "2023-09-20T00:05:01.120737Z", - "iopub.status.idle": "2023-09-20T00:05:01.125776Z", - "shell.execute_reply": "2023-09-20T00:05:01.125120Z" + "iopub.execute_input": "2023-09-20T01:34:52.440313Z", + "iopub.status.busy": "2023-09-20T01:34:52.439379Z", + "iopub.status.idle": "2023-09-20T01:34:52.443177Z", + "shell.execute_reply": "2023-09-20T01:34:52.442736Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index 5c842a451..9453e4632 100644 --- a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb +++ b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.069372Z", - "iopub.status.busy": "2023-09-20T00:05:03.069107Z", - "iopub.status.idle": "2023-09-20T00:05:03.452353Z", - "shell.execute_reply": "2023-09-20T00:05:03.451534Z" + "iopub.execute_input": "2023-09-20T01:34:54.037186Z", + "iopub.status.busy": "2023-09-20T01:34:54.036843Z", + "iopub.status.idle": "2023-09-20T01:34:54.310698Z", + "shell.execute_reply": "2023-09-20T01:34:54.310166Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.457501Z", - "iopub.status.busy": "2023-09-20T00:05:03.456811Z", - "iopub.status.idle": "2023-09-20T00:05:03.494792Z", - "shell.execute_reply": "2023-09-20T00:05:03.493843Z" + "iopub.execute_input": "2023-09-20T01:34:54.314980Z", + "iopub.status.busy": "2023-09-20T01:34:54.313975Z", + "iopub.status.idle": "2023-09-20T01:34:54.338879Z", + "shell.execute_reply": "2023-09-20T01:34:54.338397Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.500071Z", - "iopub.status.busy": "2023-09-20T00:05:03.499506Z", - "iopub.status.idle": "2023-09-20T00:05:03.516057Z", - "shell.execute_reply": "2023-09-20T00:05:03.515261Z" + "iopub.execute_input": "2023-09-20T01:34:54.342618Z", + "iopub.status.busy": "2023-09-20T01:34:54.341703Z", + "iopub.status.idle": "2023-09-20T01:34:54.353128Z", + "shell.execute_reply": "2023-09-20T01:34:54.352653Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.522207Z", - "iopub.status.busy": "2023-09-20T00:05:03.520026Z", - "iopub.status.idle": "2023-09-20T00:05:03.529057Z", - "shell.execute_reply": "2023-09-20T00:05:03.528223Z" + "iopub.execute_input": "2023-09-20T01:34:54.357099Z", + "iopub.status.busy": "2023-09-20T01:34:54.355798Z", + "iopub.status.idle": "2023-09-20T01:34:54.361562Z", + "shell.execute_reply": "2023-09-20T01:34:54.361093Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 0fc621fd0..00097a483 100644 --- a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb +++ b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.425574Z", - "iopub.status.busy": "2023-09-20T00:05:05.425235Z", - "iopub.status.idle": "2023-09-20T00:05:05.925194Z", - "shell.execute_reply": "2023-09-20T00:05:05.924352Z" + "iopub.execute_input": "2023-09-20T01:34:55.840954Z", + "iopub.status.busy": "2023-09-20T01:34:55.840563Z", + "iopub.status.idle": "2023-09-20T01:34:56.218443Z", + "shell.execute_reply": "2023-09-20T01:34:56.217867Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.944318Z", - "iopub.status.busy": "2023-09-20T00:05:05.943614Z", - "iopub.status.idle": "2023-09-20T00:05:05.951906Z", - "shell.execute_reply": "2023-09-20T00:05:05.951232Z" + "iopub.execute_input": "2023-09-20T01:34:56.222374Z", + "iopub.status.busy": "2023-09-20T01:34:56.221359Z", + "iopub.status.idle": "2023-09-20T01:34:56.228537Z", + "shell.execute_reply": "2023-09-20T01:34:56.228058Z" } }, "outputs": [ @@ -107,48 +107,48 @@ "Original representation\n", "-----------------------\n", "One-body tensor:\n", - "[[-8.27478830e-01 1.69963606e-16]\n", - " [ 2.27557343e-16 -6.77238770e-01]]\n", + "[[-8.27478830e-01 -2.66405155e-16]\n", + " [-3.07220771e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[ 5.23173938e-01 -1.85221301e-16]\n", - " [-1.85221301e-16 5.33545754e-01]]\n", + "[[[[5.23173938e-01 1.94289029e-16]\n", + " [1.94289029e-16 5.33545754e-01]]\n", "\n", - " [[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]]\n", + " [[1.94289029e-16 2.48240570e-01]\n", + " [2.48240570e-01 8.32667268e-17]]]\n", "\n", "\n", - " [[[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]\n", + " [[[1.94289029e-16 2.48240570e-01]\n", + " [2.48240570e-01 8.32667268e-17]]\n", "\n", - " [[ 5.33545754e-01 -6.67297191e-18]\n", - " [-6.67297191e-18 5.53132024e-01]]]]\n", + " [[5.33545754e-01 1.11022302e-16]\n", + " [1.11022302e-16 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 2.85747582e-16]\n", - " [ 3.10988315e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -4.05183033e-16]\n", + " [-4.59876437e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", - "[[[ 5.14653029e-01 5.33545754e-01]\n", - " [ 5.33545754e-01 5.53132024e-01]]\n", + "[[[ 5.14653029e-001 5.33545754e-001]\n", + " [ 5.33545754e-001 5.53132024e-001]]\n", "\n", - " [[ 2.48240570e-01 -2.48240570e-01]\n", - " [-2.48240570e-01 2.48240570e-01]]\n", + " [[ 2.48240570e-001 -2.48240570e-001]\n", + " [-2.48240570e-001 2.48240570e-001]]\n", "\n", - " [[ 1.44655364e-30 -1.11022302e-16]\n", - " [-1.11022302e-16 8.52090881e-03]]]\n", + " [[ 5.96958401e-121 -7.13206008e-062]\n", + " [-7.13206008e-062 8.52090881e-003]]]\n", "\n", "Orbital rotations:\n", - "[[[ 1.00000000e+00 0.00000000e+00]\n", - " [ 0.00000000e+00 1.00000000e+00]]\n", + "[[[-1.00000000e+00 4.25128053e-15]\n", + " [ 4.25128053e-15 1.00000000e+00]]\n", "\n", - " [[-7.07106781e-01 -7.07106781e-01]\n", - " [ 7.07106781e-01 -7.07106781e-01]]\n", + " [[ 7.07106781e-01 -7.07106781e-01]\n", + " [-7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 2.93775326e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 -2.93775326e-15]]]\n" + " [[ 2.89310728e-30 -1.00000000e+00]\n", + " [-1.00000000e+00 -2.89310728e-30]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.955072Z", - "iopub.status.busy": "2023-09-20T00:05:05.954538Z", - "iopub.status.idle": "2023-09-20T00:05:05.960683Z", - "shell.execute_reply": "2023-09-20T00:05:05.960023Z" + "iopub.execute_input": "2023-09-20T01:34:56.231096Z", + "iopub.status.busy": "2023-09-20T01:34:56.230741Z", + "iopub.status.idle": "2023-09-20T01:34:56.235201Z", + "shell.execute_reply": "2023-09-20T01:34:56.234751Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.964040Z", - "iopub.status.busy": "2023-09-20T00:05:05.963597Z", - "iopub.status.idle": "2023-09-20T00:05:05.968188Z", - "shell.execute_reply": "2023-09-20T00:05:05.967549Z" + "iopub.execute_input": "2023-09-20T01:34:56.237589Z", + "iopub.status.busy": "2023-09-20T01:34:56.237231Z", + "iopub.status.idle": "2023-09-20T01:34:56.240867Z", + "shell.execute_reply": "2023-09-20T01:34:56.240424Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.971193Z", - "iopub.status.busy": "2023-09-20T00:05:05.970801Z", - "iopub.status.idle": "2023-09-20T00:05:05.976950Z", - "shell.execute_reply": "2023-09-20T00:05:05.976125Z" + "iopub.execute_input": "2023-09-20T01:34:56.243205Z", + "iopub.status.busy": "2023-09-20T01:34:56.242855Z", + "iopub.status.idle": "2023-09-20T01:34:56.247340Z", + "shell.execute_reply": "2023-09-20T01:34:56.246908Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.8377963825937086\n" + "Hartree Fock energy: -0.837796382593709\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.981755Z", - "iopub.status.busy": "2023-09-20T00:05:05.981045Z", - "iopub.status.idle": "2023-09-20T00:05:05.995444Z", - "shell.execute_reply": "2023-09-20T00:05:05.994599Z" + "iopub.execute_input": "2023-09-20T01:34:56.249736Z", + "iopub.status.busy": "2023-09-20T01:34:56.249390Z", + "iopub.status.idle": "2023-09-20T01:34:56.258321Z", + "shell.execute_reply": "2023-09-20T01:34:56.257831Z" } }, "outputs": [ @@ -378,7 +378,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9696296369955067\n" + "Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n" ] } ], @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.998882Z", - "iopub.status.busy": "2023-09-20T00:05:05.998635Z", - "iopub.status.idle": "2023-09-20T00:05:06.010620Z", - "shell.execute_reply": "2023-09-20T00:05:06.009917Z" + "iopub.execute_input": "2023-09-20T01:34:56.260674Z", + "iopub.status.busy": "2023-09-20T01:34:56.260322Z", + "iopub.status.idle": "2023-09-20T01:34:56.267335Z", + "shell.execute_reply": "2023-09-20T01:34:56.266865Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n" + "Fidelity of Trotter-evolved state with exact state: 0.9990275744083491\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.013958Z", - "iopub.status.busy": "2023-09-20T00:05:06.013670Z", - "iopub.status.idle": "2023-09-20T00:05:06.075118Z", - "shell.execute_reply": "2023-09-20T00:05:06.073850Z" + "iopub.execute_input": "2023-09-20T01:34:56.269551Z", + "iopub.status.busy": "2023-09-20T01:34:56.269374Z", + "iopub.status.idle": "2023-09-20T01:34:56.303345Z", + "shell.execute_reply": "2023-09-20T01:34:56.302913Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.078459Z", - "iopub.status.busy": "2023-09-20T00:05:06.078233Z", - "iopub.status.idle": "2023-09-20T00:05:06.124318Z", - "shell.execute_reply": "2023-09-20T00:05:06.123220Z" + "iopub.execute_input": "2023-09-20T01:34:56.305778Z", + "iopub.status.busy": "2023-09-20T01:34:56.305495Z", + "iopub.status.idle": "2023-09-20T01:34:56.333099Z", + "shell.execute_reply": "2023-09-20T01:34:56.332671Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.127511Z", - "iopub.status.busy": "2023-09-20T00:05:06.127288Z", - "iopub.status.idle": "2023-09-20T00:05:06.148661Z", - "shell.execute_reply": "2023-09-20T00:05:06.147469Z" + "iopub.execute_input": "2023-09-20T01:34:56.336145Z", + "iopub.status.busy": "2023-09-20T01:34:56.335857Z", + "iopub.status.idle": "2023-09-20T01:34:56.347760Z", + "shell.execute_reply": "2023-09-20T01:34:56.347303Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740059\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index b2330be06..f73758980 100644 --- a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb +++ b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:08.743826Z", - "iopub.status.busy": "2023-09-20T00:05:08.743391Z", - "iopub.status.idle": "2023-09-20T00:05:09.219426Z", - "shell.execute_reply": "2023-09-20T00:05:09.218566Z" + "iopub.execute_input": "2023-09-20T01:34:58.213087Z", + "iopub.status.busy": "2023-09-20T01:34:58.212754Z", + "iopub.status.idle": "2023-09-20T01:34:58.559605Z", + "shell.execute_reply": "2023-09-20T01:34:58.559099Z" } }, "outputs": [ @@ -80,10 +80,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:09.223668Z", - "iopub.status.busy": "2023-09-20T00:05:09.223072Z", - "iopub.status.idle": "2023-09-20T00:05:09.395075Z", - "shell.execute_reply": "2023-09-20T00:05:09.393800Z" + "iopub.execute_input": "2023-09-20T01:34:58.563775Z", + "iopub.status.busy": "2023-09-20T01:34:58.562763Z", + "iopub.status.idle": "2023-09-20T01:34:58.718229Z", + "shell.execute_reply": "2023-09-20T01:34:58.717692Z" } }, "outputs": [ @@ -91,14 +91,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -0.9707730767165441 E_corr = -0.1329766941228354\n" + "E(CCSD) = -0.970773076716434 E_corr = -0.1329766941227252\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -0.9696246123746104\n" + "Energy at initialialization: -0.9696246123746335\n" ] } ], @@ -145,10 +145,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:09.399729Z", - "iopub.status.busy": "2023-09-20T00:05:09.399466Z", - "iopub.status.idle": "2023-09-20T00:05:09.603387Z", - "shell.execute_reply": "2023-09-20T00:05:09.602658Z" + "iopub.execute_input": "2023-09-20T01:34:58.723326Z", + "iopub.status.busy": "2023-09-20T01:34:58.723122Z", + "iopub.status.idle": "2023-09-20T01:34:58.867773Z", + "shell.execute_reply": "2023-09-20T01:34:58.867282Z" } }, "outputs": [ @@ -160,15 +160,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.9707730753914435\n", + " fun: -0.970773075391498\n", " x: [-2.678e-01 2.678e-01 ... -1.970e+00 -1.970e+00]\n", " nit: 2\n", - " jac: [ 0.000e+00 0.000e+00 ... 7.451e-08 -8.941e-08]\n", - " hess_inv: [[ 1.000e+00 0.000e+00 ... -1.374e-12 4.036e-13]\n", + " jac: [-5.960e-08 0.000e+00 ... -2.980e-08 -1.490e-07]\n", + " hess_inv: [[ 1.000e+00 0.000e+00 ... 1.364e-12 -2.206e-13]\n", " [ 0.000e+00 1.000e+00 ... 0.000e+00 0.000e+00]\n", " ...\n", - " [-1.374e-12 0.000e+00 ... 1.000e+00 3.571e-13]\n", - " [ 4.036e-13 0.000e+00 ... 3.571e-13 1.000e+00]]\n", + " [ 1.364e-12 0.000e+00 ... 1.000e+00 1.818e-12]\n", + " [-2.206e-13 0.000e+00 ... 1.818e-12 1.000e+00]]\n", " nfev: 63\n", " njev: 3\n" ] @@ -222,10 +222,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:09.608702Z", - "iopub.status.busy": "2023-09-20T00:05:09.607433Z", - "iopub.status.idle": "2023-09-20T00:05:09.846442Z", - "shell.execute_reply": "2023-09-20T00:05:09.845699Z" + "iopub.execute_input": "2023-09-20T01:34:58.870553Z", + "iopub.status.busy": "2023-09-20T01:34:58.870226Z", + "iopub.status.idle": "2023-09-20T01:34:59.038955Z", + "shell.execute_reply": "2023-09-20T01:34:59.038479Z" } }, "outputs": [ @@ -237,15 +237,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.9707730754179811\n", + " fun: -0.9707730754179825\n", " x: [ 2.678e-01 -2.678e-01 ... -1.970e+00 -1.970e+00]\n", " nit: 4\n", - " jac: [ 0.000e+00 0.000e+00 ... 7.451e-09 -2.980e-08]\n", + " jac: [ 0.000e+00 0.000e+00 ... 8.196e-08 -7.451e-08]\n", " hess_inv: [[ 1.000e+00 0.000e+00 ... 0.000e+00 0.000e+00]\n", " [ 0.000e+00 1.000e+00 ... 0.000e+00 0.000e+00]\n", " ...\n", - " [ 0.000e+00 0.000e+00 ... 1.000e+00 1.790e-10]\n", - " [ 0.000e+00 0.000e+00 ... 1.790e-10 1.000e+00]]\n", + " [ 0.000e+00 0.000e+00 ... 1.000e+00 2.029e-10]\n", + " [ 0.000e+00 0.000e+00 ... 2.029e-10 1.000e+00]]\n", " nfev: 75\n", " njev: 5\n" ] diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index a931e388b91cf01d3304381ae3d23c1ff27e9092..f54f0264cc79b035a48c5c453c4b6dc657f84e03 100644 GIT binary patch delta 4188 zcmeHKT}TvB6n1pQzcn=y`%(8QVOj2Yf9B2)i5W_iP_{)Rty=^wZ9Pc%7?nw6Mp5Be z-*nBMM4xIYh|D0YpkBi0G03NaeCjo@&ec_SwjLtNrb(5b~awJZiLMvzIJ3uXyN*wG+m zgz1jKZHICvMIa>X#-OydqSp-(t{XPTI2Kh-FbuNX7_oK1P1E8g#$i?@5-BXi*@QEk z|DmTgmn(FHo}?~>G^8bsR3eN~&IRS^iKJst$u3j}4IRs43o67)g$!Lfwq+W^0%Eq6 zVO5CBIn1?{J4>h(OmNCoNX#2^!il(Zz~^uk(#iuNUVc)sUFa%X>W=A1+n@|5#F1_3 zDuzj^S|O9G>V`8xg7uZ0I@Gq2M&UWH5<#ZZ)DhiDDItc=CF3@gDpk4YCj)~LQ2`H| z2#~!#7_> zB>dOy=TC1x2-p{WcYRq|Fh&~St$oDPJx})*mG9r{UP*f6q3%H_QJLH6HJ|scX2*AfZUA_(_ezd*}{Ahvn}=n3F|62L7P0=WFg=e3}>_gJI7hwJArIo}@M zr5UiVzX3i6N>f%HSr0G!&uTFkyM7pAH5K_w8;iSzu*{3RKYvwMoS6qiTEg53-NZ%Ozt0=&V!oqL-2jruQ511GLK^@ zaRqdE{7%i3w3r(a$(!iyTZLlDeXL69v2X%Uq{+ZHXl*BNofh{W}Ki*xS#-u=!!=e>{f&dZ5{ z4-*Bxn_EUZp8Jk98r^WJv8x&plRFNl9P?O+@MtlLAj`A_V}jZg-iJdBG1H<%P>0G` z2on?{reu~yC?**SLXmYK0<+n_U4a}EDIG!eP6P>D;i&Mov~0`-PKUEiPHoPar8kLa zG+JD&vWV!Af3ds%%T`=PRykA3Y$lkUK7^ZGSdJi$&RME5b_hPMDas z%^9Oyu_@LsnGkGQ6tAYS@{Y4HgrvzV>|iNXQLwbXimE6$bH(a0MhNHJ>#`&3FuKO!S5O8}@sY8We)Y6hrC3n^avH|^tni?-(jWxSHg;BSs`GhAWPfAK|8)4#e+^q%r?CEN%W!Mm0&-w|J49^g7Z zjJG#=t;lOd8<>f9t(%Efhapc&-gup!!8g~JQj49D-39~P->_5i+(~embFVv4{N76zb7B+WjuL6xzx|(*=@Ou7q7AzWM(e2yG#&M#{>_hwkT!wYlT#glDtalWWb RWCb}0R~FJip1tiW{R1-toe2N{ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index 7e46550657d0252bc8608537ac1c0982b3ba54b0..66221ca8fe384b6a5f34756c40069dac4a4c8eaa 100644 GIT binary patch delta 1541 zcmZ3ok!i+8CYA=)sl6Lno|!UMOwKivXErf5nLNQvipAW>)M)ZLGd*ErV^c00{eq%Y zyD1s$u~Rbadax^G1}dC<->jH%?PM+sS9YK|3JR_<)U~|$#zao|?ObiUbNYk0D z64V3$e)POJK zbV8(2Le6gT0UkEih(Yhpxs3Xg--WaemISB43C$-FgUeZ)VnZ=q*s zX$H=ey5@Q&rjv8M^(Gf|&tNsuGcdB8e6dpx$~xF+GI>q?6cV*` z^0^L`$??IQ0t)E%ngp9nULCAFc|jxZhCaMQ17 za%htqk~3m}p#Y4SW-bx5kN^kDIWTgT3X`GX*HAaXg<;mw-BjE`UW*I0~0u!LYL)Q&bT%jSSnvPSource code for ffsim.random
     """
     rng = np.random.default_rng(seed)
     vec = rng.standard_normal(dim).astype(dtype, copy=False)
-    if np.iscomplexobj(dtype):
+    if np.issubdtype(dtype, np.complexfloating):
         vec += 1j * rng.standard_normal(dim).astype(dtype, copy=False)
     vec /= np.linalg.norm(vec)
     return vec
diff --git a/searchindex.js b/searchindex.js index 511b7cc69..72607e6b5 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", "api/generated/ffsim.slow", "api/generated/ffsim.slow.contract", "api/generated/ffsim.slow.gates", "api/generated/ffsim.trotter", "api/generated/ffsim.variational", "api/generated/modules", "api/index", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/index"], "filenames": ["api/generated/ffsim.rst", "api/generated/ffsim.contract.rst", "api/generated/ffsim.gates.rst", "api/generated/ffsim.hamiltonians.rst", "api/generated/ffsim.linalg.rst", "api/generated/ffsim.protocols.rst", "api/generated/ffsim.slow.rst", "api/generated/ffsim.slow.contract.rst", 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package": [[5, "ffsim-protocols-package"]], "ffsim.protocols.linear_operator module": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace module": [[5, "module-ffsim.protocols.trace"]], "ffsim.slow package": [[6, "ffsim-slow-package"]], "ffsim.slow.contract package": [[7, "ffsim-slow-contract-package"]], "ffsim.slow.contract.diag_coulomb module": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum module": [[7, "module-ffsim.slow.contract.num_op_sum"]], "ffsim.slow.gates package": [[8, "ffsim-slow-gates-package"]], "ffsim.slow.gates.diag_coulomb module": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum module": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation module": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "ffsim.trotter package": [[9, "ffsim-trotter-package"]], "ffsim.trotter.qdrift module": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter module": [[9, "module-ffsim.trotter.trotter"]], "ffsim.variational package": [[10, "ffsim-variational-package"]], "ffsim.variational.lucj module": [[10, "module-ffsim.variational.lucj"]], "ffsim": [[11, "ffsim"]], "API reference": [[12, "api-reference"]], "ffsim documentation": [[13, "ffsim-documentation"]], "Contents:": [[13, null], [18, null]], "Indices and tables": [[13, "indices-and-tables"]], "Introduction to ffsim": [[14, "Introduction-to-ffsim"]], "Orbital rotations and quadratic Hamiltonians": [[15, "Orbital-rotations-and-quadratic-Hamiltonians"]], "Orbital rotations": [[15, "Orbital-rotations"]], "Time evolution by a quadratic Hamiltonian": [[15, "Time-evolution-by-a-quadratic-Hamiltonian"]], "Diagonal Coulomb operators and double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, "Implementing-Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "The local unitary cluster Jastrow (LUCJ) ansatz": [[17, "The-local-unitary-cluster-Jastrow-(LUCJ)-ansatz"], [17, "id1"]], "The unitary cluster Jastrow (UCJ) ansatz": [[17, "The-unitary-cluster-Jastrow-(UCJ)-ansatz"]], "Tutorials": [[18, "tutorials"]]}, "indexentries": {"moleculardata (class in ffsim.molecular_data)": [[0, "ffsim.molecular_data.MolecularData"]], "dim() (in module ffsim.states)": [[0, "ffsim.states.dim"]], "dims() (in module ffsim.states)": [[0, "ffsim.states.dims"]], "expectation_power() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_power"]], "expectation_product() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_product"]], "ffsim": [[0, "module-ffsim"]], "ffsim.molecular_data": [[0, "module-ffsim.molecular_data"]], "ffsim.random": [[0, "module-ffsim.random"]], "ffsim.states": [[0, "module-ffsim.states"]], "ffsim.testing": [[0, "module-ffsim.testing"]], "ffsim.wick": [[0, "module-ffsim.wick"]], "module": [[0, "module-ffsim"], [0, "module-ffsim.molecular_data"], [0, "module-ffsim.random"], [0, "module-ffsim.states"], [0, "module-ffsim.testing"], [0, "module-ffsim.wick"], [1, "module-ffsim.contract"], [1, "module-ffsim.contract.diag_coulomb"], [1, "module-ffsim.contract.hamiltonian"], [1, "module-ffsim.contract.num_op_sum"], [2, "module-ffsim.gates"], [2, "module-ffsim.gates.diag_coulomb"], [2, "module-ffsim.gates.gates"], [2, "module-ffsim.gates.num_op_sum"], [2, "module-ffsim.gates.orbital_rotation"], [3, "module-ffsim.hamiltonians"], [3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"], [3, "module-ffsim.hamiltonians.molecular_hamiltonian"], [4, "module-ffsim.linalg"], [4, "module-ffsim.linalg.double_factorized"], [4, "module-ffsim.linalg.givens"], [4, "module-ffsim.linalg.linalg"], [4, "module-ffsim.linalg.predicates"], [5, "module-ffsim.protocols"], [5, "module-ffsim.protocols.linear_operator"], [5, "module-ffsim.protocols.trace"], [6, "module-ffsim.slow"], [7, "module-ffsim.slow.contract"], [7, "module-ffsim.slow.contract.diag_coulomb"], [7, "module-ffsim.slow.contract.num_op_sum"], [8, "module-ffsim.slow.gates"], [8, "module-ffsim.slow.gates.diag_coulomb"], [8, "module-ffsim.slow.gates.num_op_sum"], [8, "module-ffsim.slow.gates.orbital_rotation"], [9, "module-ffsim.trotter"], [9, "module-ffsim.trotter.qdrift"], [9, "module-ffsim.trotter.trotter"], [10, "module-ffsim.variational"], [10, "module-ffsim.variational.lucj"]], "one_hot() (in module ffsim.states)": [[0, "ffsim.states.one_hot"]], "random_antihermitian() (in module ffsim.random)": [[0, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[0, "ffsim.random.random_hermitian"]], "random_nelec() (in module ffsim.testing)": [[0, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[0, "ffsim.testing.random_occupied_orbitals"]], "random_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[0, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[0, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[0, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[0, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[0, "ffsim.random.random_unitary"]], "slater_determinant() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant_one_rdm"]], "contract_diag_coulomb() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.contract_num_op_sum"]], "diag_coulomb_linop() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "ffsim.contract.diag_coulomb": [[1, "module-ffsim.contract.diag_coulomb"]], "ffsim.contract.hamiltonian": [[1, "module-ffsim.contract.hamiltonian"]], "ffsim.contract.num_op_sum": [[1, "module-ffsim.contract.num_op_sum"]], "hamiltonian_linop() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_linop"]], "hamiltonian_trace() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_trace"]], "num_op_sum_linop() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.num_op_sum_linop"]], "apply_diag_coulomb_evolution() (in module ffsim.gates.diag_coulomb)": [[2, "ffsim.gates.diag_coulomb.apply_diag_coulomb_evolution"]], "apply_givens_rotation() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_givens_rotation"]], "apply_num_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim.gates.num_op_sum)": [[2, "ffsim.gates.num_op_sum.apply_num_op_sum_evolution"]], "apply_orbital_rotation() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_tunneling_interaction"]], "ffsim.gates": [[2, "module-ffsim.gates"]], "ffsim.gates.diag_coulomb": [[2, "module-ffsim.gates.diag_coulomb"]], "ffsim.gates.gates": [[2, "module-ffsim.gates.gates"]], "ffsim.gates.num_op_sum": [[2, "module-ffsim.gates.num_op_sum"]], "ffsim.gates.orbital_rotation": [[2, "module-ffsim.gates.orbital_rotation"]], "gen_orbital_rotation_index() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.gen_orbital_rotation_index"]], "doublefactorizedhamiltonian (class in ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian"]], "molecularhamiltonian (class in ffsim.hamiltonians.molecular_hamiltonian)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian"]], "constant (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.constant"]], "diag_coulomb_mats (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "double_factorized_hamiltonian() (in module ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.double_factorized_hamiltonian"]], "ffsim.hamiltonians": [[3, "module-ffsim.hamiltonians"]], "ffsim.hamiltonians.double_factorized_hamiltonian": [[3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"]], "ffsim.hamiltonians.molecular_hamiltonian": [[3, "module-ffsim.hamiltonians.molecular_hamiltonian"]], "norb (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian property)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian property)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.norb"]], "one_body_tensor (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.one_body_tensor"]], "orbital_rotations (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.orbital_rotations"]], "to_number_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_number_representation"]], "to_z_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_z_representation"]], "two_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.z_representation"]], "apply_matrix_to_slices() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[4, "module-ffsim.linalg"]], "ffsim.linalg.double_factorized": [[4, "module-ffsim.linalg.double_factorized"]], "ffsim.linalg.givens": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates": [[4, "module-ffsim.linalg.predicates"]], "givens_decomposition() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_decomposition"]], "givens_matrix() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_matrix"]], "is_antihermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_unitary"]], "lup() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.modified_cholesky"]], "optimal_diag_coulomb_mats() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.optimal_diag_coulomb_mats"]], "supportslinearoperator (class in ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.SupportsLinearOperator"]], "supportstrace (class in ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.SupportsTrace"]], "ffsim.protocols": [[5, "module-ffsim.protocols"]], "ffsim.protocols.linear_operator": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace": [[5, "module-ffsim.protocols.trace"]], "linear_operator() (in module ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.linear_operator"]], "trace() (in module ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.trace"]], "ffsim.slow": [[6, "module-ffsim.slow"]], "ffsim.slow.contract": [[7, "module-ffsim.slow.contract"]], "ffsim.slow.contract.diag_coulomb": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum": [[7, "module-ffsim.slow.contract.num_op_sum"]], "apply_diag_coulomb_evolution_in_place_num_rep_numpy() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_numpy"]], "apply_diag_coulomb_evolution_in_place_num_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_slow"]], "apply_diag_coulomb_evolution_in_place_z_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_z_rep_slow"]], "apply_givens_rotation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_givens_rotation_in_place_slow"]], "apply_num_op_sum_evolution_in_place_slow() (in module ffsim.slow.gates.num_op_sum)": [[8, "ffsim.slow.gates.num_op_sum.apply_num_op_sum_evolution_in_place_slow"]], "apply_single_column_transformation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_single_column_transformation_in_place_slow"]], "ffsim.slow.gates": [[8, "module-ffsim.slow.gates"]], "ffsim.slow.gates.diag_coulomb": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "gen_orbital_rotation_index_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.gen_orbital_rotation_index_in_place_slow"]], "expectation_squared_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.expectation_squared_diag_coulomb"]], "ffsim.trotter": [[9, "module-ffsim.trotter"]], "ffsim.trotter.qdrift": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter": [[9, "module-ffsim.trotter.trotter"]], "one_body_square_decomposition() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.one_body_square_decomposition"]], "qdrift_probabilities() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.qdrift_probabilities"]], "simulate_qdrift_double_factorized() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim.trotter.trotter)": [[9, "ffsim.trotter.trotter.simulate_trotter_double_factorized"]], "spectral_norm_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_diag_coulomb"]], "spectral_norm_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_one_body_tensor"]], "variance_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_diag_coulomb"]], "variance_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_one_body_tensor"]], "ucjoperator (class in ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.UCJOperator"]], "apply_ucj_operator() (in module ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.apply_ucj_operator"]], "diag_coulomb_mats_alpha_alpha (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_beta"]], "ffsim.variational": [[10, "module-ffsim.variational"]], "ffsim.variational.lucj": [[10, "module-ffsim.variational.lucj"]], "final_orbital_rotation (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.final_orbital_rotation"]], "from_parameters() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_t_amplitudes"]], "n_reps (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.n_reps"]], "norb (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.norb"]], "orbital_rotations (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.orbital_rotations"]], "to_parameters() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_t_amplitudes"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", "api/generated/ffsim.slow", "api/generated/ffsim.slow.contract", "api/generated/ffsim.slow.gates", "api/generated/ffsim.trotter", "api/generated/ffsim.variational", "api/generated/modules", "api/index", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/index"], "filenames": ["api/generated/ffsim.rst", "api/generated/ffsim.contract.rst", 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"ffsim.linalg.givens module": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg module": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates module": [[4, "module-ffsim.linalg.predicates"]], "ffsim.protocols package": [[5, "ffsim-protocols-package"]], "ffsim.protocols.linear_operator module": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace module": [[5, "module-ffsim.protocols.trace"]], "ffsim.slow package": [[6, "ffsim-slow-package"]], "ffsim.slow.contract package": [[7, "ffsim-slow-contract-package"]], "ffsim.slow.contract.diag_coulomb module": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum module": [[7, "module-ffsim.slow.contract.num_op_sum"]], "ffsim.slow.gates package": [[8, "ffsim-slow-gates-package"]], "ffsim.slow.gates.diag_coulomb module": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum module": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation module": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "ffsim.trotter package": [[9, "ffsim-trotter-package"]], "ffsim.trotter.qdrift module": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter module": [[9, "module-ffsim.trotter.trotter"]], "ffsim.variational package": [[10, "ffsim-variational-package"]], "ffsim.variational.lucj module": [[10, "module-ffsim.variational.lucj"]], "ffsim": [[11, "ffsim"]], "API reference": [[12, "api-reference"]], "ffsim documentation": [[13, "ffsim-documentation"]], "Contents:": [[13, null], [18, null]], "Indices and tables": [[13, "indices-and-tables"]], "Introduction to ffsim": [[14, "Introduction-to-ffsim"]], "Orbital rotations and quadratic Hamiltonians": [[15, "Orbital-rotations-and-quadratic-Hamiltonians"]], "Orbital rotations": [[15, "Orbital-rotations"]], "Time evolution by a quadratic Hamiltonian": [[15, "Time-evolution-by-a-quadratic-Hamiltonian"]], "Diagonal Coulomb operators and double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, "Implementing-Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "The local unitary cluster Jastrow (LUCJ) ansatz": [[17, "The-local-unitary-cluster-Jastrow-(LUCJ)-ansatz"], [17, "id1"]], "The unitary cluster Jastrow (UCJ) ansatz": [[17, "The-unitary-cluster-Jastrow-(UCJ)-ansatz"]], "Tutorials": [[18, "tutorials"]]}, "indexentries": {"moleculardata (class in ffsim.molecular_data)": [[0, "ffsim.molecular_data.MolecularData"]], 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"random_two_body_tensor_real() (in module ffsim.random)": [[0, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[0, "ffsim.random.random_unitary"]], "slater_determinant() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant_one_rdm"]], "contract_diag_coulomb() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.contract_num_op_sum"]], "diag_coulomb_linop() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "ffsim.contract.diag_coulomb": [[1, "module-ffsim.contract.diag_coulomb"]], "ffsim.contract.hamiltonian": [[1, "module-ffsim.contract.hamiltonian"]], "ffsim.contract.num_op_sum": [[1, 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attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.orbital_rotations"]], "to_number_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_number_representation"]], "to_z_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_z_representation"]], "two_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.z_representation"]], "apply_matrix_to_slices() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[4, "module-ffsim.linalg"]], "ffsim.linalg.double_factorized": [[4, "module-ffsim.linalg.double_factorized"]], "ffsim.linalg.givens": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates": [[4, "module-ffsim.linalg.predicates"]], "givens_decomposition() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_decomposition"]], "givens_matrix() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_matrix"]], "is_antihermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_unitary"]], "lup() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.modified_cholesky"]], "optimal_diag_coulomb_mats() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.optimal_diag_coulomb_mats"]], "supportslinearoperator (class in ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.SupportsLinearOperator"]], "supportstrace (class in ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.SupportsTrace"]], "ffsim.protocols": [[5, "module-ffsim.protocols"]], "ffsim.protocols.linear_operator": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace": [[5, "module-ffsim.protocols.trace"]], "linear_operator() (in module ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.linear_operator"]], "trace() (in module ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.trace"]], "ffsim.slow": [[6, "module-ffsim.slow"]], "ffsim.slow.contract": [[7, "module-ffsim.slow.contract"]], "ffsim.slow.contract.diag_coulomb": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum": [[7, "module-ffsim.slow.contract.num_op_sum"]], "apply_diag_coulomb_evolution_in_place_num_rep_numpy() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_numpy"]], "apply_diag_coulomb_evolution_in_place_num_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_slow"]], "apply_diag_coulomb_evolution_in_place_z_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_z_rep_slow"]], "apply_givens_rotation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_givens_rotation_in_place_slow"]], "apply_num_op_sum_evolution_in_place_slow() (in module ffsim.slow.gates.num_op_sum)": [[8, "ffsim.slow.gates.num_op_sum.apply_num_op_sum_evolution_in_place_slow"]], "apply_single_column_transformation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_single_column_transformation_in_place_slow"]], "ffsim.slow.gates": [[8, "module-ffsim.slow.gates"]], "ffsim.slow.gates.diag_coulomb": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "gen_orbital_rotation_index_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.gen_orbital_rotation_index_in_place_slow"]], "expectation_squared_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.expectation_squared_diag_coulomb"]], "ffsim.trotter": [[9, "module-ffsim.trotter"]], "ffsim.trotter.qdrift": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter": [[9, "module-ffsim.trotter.trotter"]], "one_body_square_decomposition() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.one_body_square_decomposition"]], "qdrift_probabilities() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.qdrift_probabilities"]], "simulate_qdrift_double_factorized() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim.trotter.trotter)": [[9, "ffsim.trotter.trotter.simulate_trotter_double_factorized"]], "spectral_norm_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_diag_coulomb"]], "spectral_norm_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_one_body_tensor"]], "variance_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_diag_coulomb"]], "variance_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_one_body_tensor"]], "ucjoperator (class in ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.UCJOperator"]], "apply_ucj_operator() (in module ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.apply_ucj_operator"]], "diag_coulomb_mats_alpha_alpha (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_beta"]], "ffsim.variational": [[10, "module-ffsim.variational"]], "ffsim.variational.lucj": [[10, "module-ffsim.variational.lucj"]], "final_orbital_rotation (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.final_orbital_rotation"]], "from_parameters() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_t_amplitudes"]], "n_reps (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.n_reps"]], "norb (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.norb"]], "orbital_rotations (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.orbital_rotations"]], "to_parameters() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_t_amplitudes"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index b793f492f..da461b7a9 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:00.720118Z", - "iopub.status.busy": "2023-09-20T00:05:00.719692Z", - "iopub.status.idle": "2023-09-20T00:05:01.106493Z", - "shell.execute_reply": "2023-09-20T00:05:01.105581Z" + "iopub.execute_input": "2023-09-20T01:34:52.136968Z", + "iopub.status.busy": "2023-09-20T01:34:52.136627Z", + "iopub.status.idle": "2023-09-20T01:34:52.429111Z", + "shell.execute_reply": "2023-09-20T01:34:52.428582Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:01.111714Z", - "iopub.status.busy": "2023-09-20T00:05:01.110229Z", - "iopub.status.idle": "2023-09-20T00:05:01.116809Z", - "shell.execute_reply": "2023-09-20T00:05:01.116084Z" + "iopub.execute_input": "2023-09-20T01:34:52.432828Z", + "iopub.status.busy": "2023-09-20T01:34:52.431752Z", + "iopub.status.idle": "2023-09-20T01:34:52.436656Z", + "shell.execute_reply": "2023-09-20T01:34:52.436203Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:01.121897Z", - "iopub.status.busy": "2023-09-20T00:05:01.120737Z", - "iopub.status.idle": "2023-09-20T00:05:01.125776Z", - "shell.execute_reply": "2023-09-20T00:05:01.125120Z" + "iopub.execute_input": "2023-09-20T01:34:52.440313Z", + "iopub.status.busy": "2023-09-20T01:34:52.439379Z", + "iopub.status.idle": "2023-09-20T01:34:52.443177Z", + "shell.execute_reply": "2023-09-20T01:34:52.442736Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 5c842a451..9453e4632 100644 --- a/tutorials/02-orbital-rotation.ipynb +++ b/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.069372Z", - "iopub.status.busy": "2023-09-20T00:05:03.069107Z", - "iopub.status.idle": "2023-09-20T00:05:03.452353Z", - "shell.execute_reply": "2023-09-20T00:05:03.451534Z" + "iopub.execute_input": "2023-09-20T01:34:54.037186Z", + "iopub.status.busy": "2023-09-20T01:34:54.036843Z", + "iopub.status.idle": "2023-09-20T01:34:54.310698Z", + "shell.execute_reply": "2023-09-20T01:34:54.310166Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.457501Z", - "iopub.status.busy": "2023-09-20T00:05:03.456811Z", - "iopub.status.idle": "2023-09-20T00:05:03.494792Z", - "shell.execute_reply": "2023-09-20T00:05:03.493843Z" + "iopub.execute_input": "2023-09-20T01:34:54.314980Z", + "iopub.status.busy": "2023-09-20T01:34:54.313975Z", + "iopub.status.idle": "2023-09-20T01:34:54.338879Z", + "shell.execute_reply": "2023-09-20T01:34:54.338397Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.500071Z", - "iopub.status.busy": "2023-09-20T00:05:03.499506Z", - "iopub.status.idle": "2023-09-20T00:05:03.516057Z", - "shell.execute_reply": "2023-09-20T00:05:03.515261Z" + "iopub.execute_input": "2023-09-20T01:34:54.342618Z", + "iopub.status.busy": "2023-09-20T01:34:54.341703Z", + "iopub.status.idle": "2023-09-20T01:34:54.353128Z", + "shell.execute_reply": "2023-09-20T01:34:54.352653Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:03.522207Z", - "iopub.status.busy": "2023-09-20T00:05:03.520026Z", - "iopub.status.idle": "2023-09-20T00:05:03.529057Z", - "shell.execute_reply": "2023-09-20T00:05:03.528223Z" + "iopub.execute_input": "2023-09-20T01:34:54.357099Z", + "iopub.status.busy": "2023-09-20T01:34:54.355798Z", + "iopub.status.idle": "2023-09-20T01:34:54.361562Z", + "shell.execute_reply": "2023-09-20T01:34:54.361093Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index f4dd9cae4..6f79bc4a0 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -132,48 +132,48 @@

Double-factorized representation of the molecular Hamiltonian 
-Hartree Fock energy: -0.8377963825937086
+Hartree Fock energy: -0.837796382593709

Now, we set the evolution time and calculate the exact result of time evolution by directly exponentiating the Hamiltonian using SciPy. Later, we will compare the result of our approximate time evolution with this exact result.

@@ -325,7 +325,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of evolved state w.r.t. initial state: 0.9696296369955067
+Fidelity of evolved state w.r.t. initial state: 0.9696296369955066

Now, let’s test our implementation.

@@ -352,7 +352,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9990275744083494
+Fidelity of Trotter-evolved state with exact state: 0.9990275744083491

The fidelity of the final result can be improved by increasing the number of Trotter steps.

@@ -379,7 +379,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109681
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109653

As mentioned above, ffsim already includes functionality for Trotter simulation of double-factorized Hamiltonians. The implementation in ffsim includes higher-order Trotter-Suzuki formulas. The first-order asymmetric formula that we just implemented corresponds to order=0 in ffsim’s implementation. order=1 corresponds to the first-order symmetric (commonly known as the second-order) formula, order=2 corresponds to the second-order symmetric (fourth-order) formula, and so on.

@@ -408,7 +408,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109681
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109653

A higher order formula achieves a higher fidelity with fewer Trotter steps:

@@ -436,7 +436,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999999336740071
+Fidelity of Trotter-evolved state with exact state: 0.9999999336740059
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 0fc621fd0..00097a483 100644 --- a/tutorials/03-double-factorized.ipynb +++ b/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.425574Z", - "iopub.status.busy": "2023-09-20T00:05:05.425235Z", - "iopub.status.idle": "2023-09-20T00:05:05.925194Z", - "shell.execute_reply": "2023-09-20T00:05:05.924352Z" + "iopub.execute_input": "2023-09-20T01:34:55.840954Z", + "iopub.status.busy": "2023-09-20T01:34:55.840563Z", + "iopub.status.idle": "2023-09-20T01:34:56.218443Z", + "shell.execute_reply": "2023-09-20T01:34:56.217867Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.944318Z", - "iopub.status.busy": "2023-09-20T00:05:05.943614Z", - "iopub.status.idle": "2023-09-20T00:05:05.951906Z", - "shell.execute_reply": "2023-09-20T00:05:05.951232Z" + "iopub.execute_input": "2023-09-20T01:34:56.222374Z", + "iopub.status.busy": "2023-09-20T01:34:56.221359Z", + "iopub.status.idle": "2023-09-20T01:34:56.228537Z", + "shell.execute_reply": "2023-09-20T01:34:56.228058Z" } }, "outputs": [ @@ -107,48 +107,48 @@ "Original representation\n", "-----------------------\n", "One-body tensor:\n", - "[[-8.27478830e-01 1.69963606e-16]\n", - " [ 2.27557343e-16 -6.77238770e-01]]\n", + "[[-8.27478830e-01 -2.66405155e-16]\n", + " [-3.07220771e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[ 5.23173938e-01 -1.85221301e-16]\n", - " [-1.85221301e-16 5.33545754e-01]]\n", + "[[[[5.23173938e-01 1.94289029e-16]\n", + " [1.94289029e-16 5.33545754e-01]]\n", "\n", - " [[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]]\n", + " [[1.94289029e-16 2.48240570e-01]\n", + " [2.48240570e-01 8.32667268e-17]]]\n", "\n", "\n", - " [[[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]\n", + " [[[1.94289029e-16 2.48240570e-01]\n", + " [2.48240570e-01 8.32667268e-17]]\n", "\n", - " [[ 5.33545754e-01 -6.67297191e-18]\n", - " [-6.67297191e-18 5.53132024e-01]]]]\n", + " [[5.33545754e-01 1.11022302e-16]\n", + " [1.11022302e-16 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 2.85747582e-16]\n", - " [ 3.10988315e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -4.05183033e-16]\n", + " [-4.59876437e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", - "[[[ 5.14653029e-01 5.33545754e-01]\n", - " [ 5.33545754e-01 5.53132024e-01]]\n", + "[[[ 5.14653029e-001 5.33545754e-001]\n", + " [ 5.33545754e-001 5.53132024e-001]]\n", "\n", - " [[ 2.48240570e-01 -2.48240570e-01]\n", - " [-2.48240570e-01 2.48240570e-01]]\n", + " [[ 2.48240570e-001 -2.48240570e-001]\n", + " [-2.48240570e-001 2.48240570e-001]]\n", "\n", - " [[ 1.44655364e-30 -1.11022302e-16]\n", - " [-1.11022302e-16 8.52090881e-03]]]\n", + " [[ 5.96958401e-121 -7.13206008e-062]\n", + " [-7.13206008e-062 8.52090881e-003]]]\n", "\n", "Orbital rotations:\n", - "[[[ 1.00000000e+00 0.00000000e+00]\n", - " [ 0.00000000e+00 1.00000000e+00]]\n", + "[[[-1.00000000e+00 4.25128053e-15]\n", + " [ 4.25128053e-15 1.00000000e+00]]\n", "\n", - " [[-7.07106781e-01 -7.07106781e-01]\n", - " [ 7.07106781e-01 -7.07106781e-01]]\n", + " [[ 7.07106781e-01 -7.07106781e-01]\n", + " [-7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 2.93775326e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 -2.93775326e-15]]]\n" + " [[ 2.89310728e-30 -1.00000000e+00]\n", + " [-1.00000000e+00 -2.89310728e-30]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.955072Z", - "iopub.status.busy": "2023-09-20T00:05:05.954538Z", - "iopub.status.idle": "2023-09-20T00:05:05.960683Z", - "shell.execute_reply": "2023-09-20T00:05:05.960023Z" + "iopub.execute_input": "2023-09-20T01:34:56.231096Z", + "iopub.status.busy": "2023-09-20T01:34:56.230741Z", + "iopub.status.idle": "2023-09-20T01:34:56.235201Z", + "shell.execute_reply": "2023-09-20T01:34:56.234751Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.964040Z", - "iopub.status.busy": "2023-09-20T00:05:05.963597Z", - "iopub.status.idle": "2023-09-20T00:05:05.968188Z", - "shell.execute_reply": "2023-09-20T00:05:05.967549Z" + "iopub.execute_input": "2023-09-20T01:34:56.237589Z", + "iopub.status.busy": "2023-09-20T01:34:56.237231Z", + "iopub.status.idle": "2023-09-20T01:34:56.240867Z", + "shell.execute_reply": "2023-09-20T01:34:56.240424Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.971193Z", - "iopub.status.busy": "2023-09-20T00:05:05.970801Z", - "iopub.status.idle": "2023-09-20T00:05:05.976950Z", - "shell.execute_reply": "2023-09-20T00:05:05.976125Z" + "iopub.execute_input": "2023-09-20T01:34:56.243205Z", + "iopub.status.busy": "2023-09-20T01:34:56.242855Z", + "iopub.status.idle": "2023-09-20T01:34:56.247340Z", + "shell.execute_reply": "2023-09-20T01:34:56.246908Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.8377963825937086\n" + "Hartree Fock energy: -0.837796382593709\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.981755Z", - "iopub.status.busy": "2023-09-20T00:05:05.981045Z", - "iopub.status.idle": "2023-09-20T00:05:05.995444Z", - "shell.execute_reply": "2023-09-20T00:05:05.994599Z" + "iopub.execute_input": "2023-09-20T01:34:56.249736Z", + "iopub.status.busy": "2023-09-20T01:34:56.249390Z", + "iopub.status.idle": "2023-09-20T01:34:56.258321Z", + "shell.execute_reply": "2023-09-20T01:34:56.257831Z" } }, "outputs": [ @@ -378,7 +378,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9696296369955067\n" + "Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n" ] } ], @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:05.998882Z", - "iopub.status.busy": "2023-09-20T00:05:05.998635Z", - "iopub.status.idle": "2023-09-20T00:05:06.010620Z", - "shell.execute_reply": "2023-09-20T00:05:06.009917Z" + "iopub.execute_input": "2023-09-20T01:34:56.260674Z", + "iopub.status.busy": "2023-09-20T01:34:56.260322Z", + "iopub.status.idle": "2023-09-20T01:34:56.267335Z", + "shell.execute_reply": "2023-09-20T01:34:56.266865Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n" + "Fidelity of Trotter-evolved state with exact state: 0.9990275744083491\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.013958Z", - "iopub.status.busy": "2023-09-20T00:05:06.013670Z", - "iopub.status.idle": "2023-09-20T00:05:06.075118Z", - "shell.execute_reply": "2023-09-20T00:05:06.073850Z" + "iopub.execute_input": "2023-09-20T01:34:56.269551Z", + "iopub.status.busy": "2023-09-20T01:34:56.269374Z", + "iopub.status.idle": "2023-09-20T01:34:56.303345Z", + "shell.execute_reply": "2023-09-20T01:34:56.302913Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.078459Z", - "iopub.status.busy": "2023-09-20T00:05:06.078233Z", - "iopub.status.idle": "2023-09-20T00:05:06.124318Z", - "shell.execute_reply": "2023-09-20T00:05:06.123220Z" + "iopub.execute_input": "2023-09-20T01:34:56.305778Z", + "iopub.status.busy": "2023-09-20T01:34:56.305495Z", + "iopub.status.idle": "2023-09-20T01:34:56.333099Z", + "shell.execute_reply": "2023-09-20T01:34:56.332671Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T00:05:06.127511Z", - "iopub.status.busy": "2023-09-20T00:05:06.127288Z", - "iopub.status.idle": "2023-09-20T00:05:06.148661Z", - "shell.execute_reply": "2023-09-20T00:05:06.147469Z" + "iopub.execute_input": "2023-09-20T01:34:56.336145Z", + "iopub.status.busy": "2023-09-20T01:34:56.335857Z", + "iopub.status.idle": "2023-09-20T01:34:56.347760Z", + "shell.execute_reply": "2023-09-20T01:34:56.347303Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740059\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 97e5c39de..dff044635 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -125,8 +125,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -0.9707730767165441  E_corr = -0.1329766941228354
-Energy at initialialization: -0.9696246123746104
+E(CCSD) = -0.970773076716434  E_corr = -0.1329766941227252
+Energy at initialialization: -0.9696246123746335

To facilitate variational optimization of the ansatz, UCJOperator implements methods for conversion to and from a vector of real-valued parameters. The precise relation between a parameter vector and the matrices of the UCJ operator is somewhat complicated. In short, the parameter vector stores the entries of the UCJ matrices in a non-redundant way (for the orbital rotations, the parameter vector actually stores the entries of their generators.)

@@ -165,15 +165,15 @@

The unitary cluster Jastrow (UCJ) ansatz