From 262206033dee1bcf8a97717ed54965748a4b6572 Mon Sep 17 00:00:00 2001 From: kevinsung Date: Sat, 28 Oct 2023 20:07:43 +0000 Subject: [PATCH] deploy: 3e1ab01ffa1b94781bd8ff0dfc516edd34465649 --- .doctrees/api/ffsim.doctree | Bin 482591 -> 482591 bytes .doctrees/environment.pickle | Bin 1530678 -> 1530624 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 24 ++-- .../tutorials/02-orbital-rotation.ipynb | 32 ++--- .../tutorials/03-double-factorized.ipynb | 80 +++++------ .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 58 ++++---- .../tutorials/05-entanglement-forging.ipynb | 28 ++-- .../tutorials/06-fermion-operator.ipynb | 130 +++++++++--------- .doctrees/tutorials/04-lucj.doctree | Bin 38269 -> 38275 bytes .../tutorials/05-entanglement-forging.doctree | Bin 15260 -> 15260 bytes .../tutorials/06-fermion-operator.doctree | Bin 41445 -> 41385 bytes api/ffsim.html | 14 +- searchindex.js | 2 +- tutorials/01-introduction.ipynb | 24 ++-- tutorials/02-orbital-rotation.ipynb | 32 ++--- 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"2023-10-28T19:56:57.494469Z", - "iopub.status.busy": "2023-10-28T19:56:57.493902Z", - "iopub.status.idle": "2023-10-28T19:56:57.847046Z", - "shell.execute_reply": "2023-10-28T19:56:57.846341Z" + "iopub.execute_input": "2023-10-28T20:07:20.401461Z", + "iopub.status.busy": "2023-10-28T20:07:20.401121Z", + "iopub.status.idle": "2023-10-28T20:07:20.703750Z", + "shell.execute_reply": "2023-10-28T20:07:20.703173Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:57.851550Z", - "iopub.status.busy": "2023-10-28T19:56:57.851221Z", - "iopub.status.idle": "2023-10-28T19:56:57.856768Z", - "shell.execute_reply": "2023-10-28T19:56:57.856129Z" + "iopub.execute_input": "2023-10-28T20:07:20.707031Z", + "iopub.status.busy": "2023-10-28T20:07:20.706500Z", + "iopub.status.idle": "2023-10-28T20:07:20.710355Z", + "shell.execute_reply": "2023-10-28T20:07:20.709877Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:57.860349Z", - "iopub.status.busy": "2023-10-28T19:56:57.860112Z", - "iopub.status.idle": "2023-10-28T19:56:57.864176Z", - "shell.execute_reply": "2023-10-28T19:56:57.863497Z" + "iopub.execute_input": "2023-10-28T20:07:20.713007Z", + "iopub.status.busy": "2023-10-28T20:07:20.712659Z", + "iopub.status.idle": "2023-10-28T20:07:20.715302Z", + "shell.execute_reply": "2023-10-28T20:07:20.714835Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index c8ee0e05a..b4794c505 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": "2023-10-28T19:56:59.593497Z", - "iopub.status.busy": "2023-10-28T19:56:59.593034Z", - "iopub.status.idle": "2023-10-28T19:56:59.932252Z", - "shell.execute_reply": "2023-10-28T19:56:59.931556Z" + "iopub.execute_input": "2023-10-28T20:07:22.220446Z", + "iopub.status.busy": "2023-10-28T20:07:22.219941Z", + "iopub.status.idle": "2023-10-28T20:07:22.551221Z", + "shell.execute_reply": "2023-10-28T20:07:22.550658Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.936669Z", - "iopub.status.busy": "2023-10-28T19:56:59.935356Z", - "iopub.status.idle": "2023-10-28T19:56:59.966062Z", - "shell.execute_reply": "2023-10-28T19:56:59.965446Z" + "iopub.execute_input": "2023-10-28T20:07:22.555073Z", + "iopub.status.busy": "2023-10-28T20:07:22.554573Z", + "iopub.status.idle": "2023-10-28T20:07:22.579118Z", + "shell.execute_reply": "2023-10-28T20:07:22.578594Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.970497Z", - "iopub.status.busy": "2023-10-28T19:56:59.969486Z", - "iopub.status.idle": "2023-10-28T19:56:59.981641Z", - "shell.execute_reply": "2023-10-28T19:56:59.981083Z" + "iopub.execute_input": "2023-10-28T20:07:22.582070Z", + "iopub.status.busy": "2023-10-28T20:07:22.581707Z", + "iopub.status.idle": "2023-10-28T20:07:22.591276Z", + "shell.execute_reply": "2023-10-28T20:07:22.590784Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.985779Z", - "iopub.status.busy": "2023-10-28T19:56:59.984741Z", - "iopub.status.idle": "2023-10-28T19:56:59.991033Z", - "shell.execute_reply": "2023-10-28T19:56:59.990498Z" + "iopub.execute_input": "2023-10-28T20:07:22.594064Z", + "iopub.status.busy": "2023-10-28T20:07:22.593641Z", + "iopub.status.idle": "2023-10-28T20:07:22.598228Z", + "shell.execute_reply": "2023-10-28T20:07:22.597772Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 5ab8dcae6..c2f4b367a 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": "2023-10-28T19:57:01.816606Z", - "iopub.status.busy": "2023-10-28T19:57:01.816139Z", - "iopub.status.idle": "2023-10-28T19:57:02.269592Z", - "shell.execute_reply": "2023-10-28T19:57:02.268923Z" + "iopub.execute_input": "2023-10-28T20:07:24.178723Z", + "iopub.status.busy": "2023-10-28T20:07:24.178296Z", + "iopub.status.idle": "2023-10-28T20:07:24.561004Z", + "shell.execute_reply": "2023-10-28T20:07:24.560402Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.273091Z", - "iopub.status.busy": "2023-10-28T19:57:02.272489Z", - "iopub.status.idle": "2023-10-28T19:57:02.279238Z", - "shell.execute_reply": "2023-10-28T19:57:02.278680Z" + "iopub.execute_input": "2023-10-28T20:07:24.564402Z", + "iopub.status.busy": "2023-10-28T20:07:24.564115Z", + "iopub.status.idle": "2023-10-28T20:07:24.571264Z", + "shell.execute_reply": "2023-10-28T20:07:24.570743Z" } }, "outputs": [ @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.282320Z", - "iopub.status.busy": "2023-10-28T19:57:02.281889Z", - "iopub.status.idle": "2023-10-28T19:57:02.288366Z", - "shell.execute_reply": "2023-10-28T19:57:02.287798Z" + "iopub.execute_input": "2023-10-28T20:07:24.573812Z", + "iopub.status.busy": "2023-10-28T20:07:24.573615Z", + "iopub.status.idle": "2023-10-28T20:07:24.579816Z", + "shell.execute_reply": "2023-10-28T20:07:24.579361Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.291418Z", - "iopub.status.busy": "2023-10-28T19:57:02.290779Z", - "iopub.status.idle": "2023-10-28T19:57:02.295337Z", - "shell.execute_reply": "2023-10-28T19:57:02.294754Z" + "iopub.execute_input": "2023-10-28T20:07:24.582432Z", + "iopub.status.busy": "2023-10-28T20:07:24.581943Z", + "iopub.status.idle": "2023-10-28T20:07:24.585673Z", + "shell.execute_reply": "2023-10-28T20:07:24.585226Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.298733Z", - "iopub.status.busy": "2023-10-28T19:57:02.298072Z", - "iopub.status.idle": "2023-10-28T19:57:02.304222Z", - "shell.execute_reply": "2023-10-28T19:57:02.303655Z" + "iopub.execute_input": "2023-10-28T20:07:24.588189Z", + "iopub.status.busy": "2023-10-28T20:07:24.587710Z", + "iopub.status.idle": "2023-10-28T20:07:24.591992Z", + "shell.execute_reply": "2023-10-28T20:07:24.591553Z" } }, "outputs": [ @@ -363,10 +363,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.307485Z", - "iopub.status.busy": "2023-10-28T19:57:02.306821Z", - "iopub.status.idle": "2023-10-28T19:57:02.321261Z", - "shell.execute_reply": "2023-10-28T19:57:02.320589Z" + "iopub.execute_input": "2023-10-28T20:07:24.594492Z", + "iopub.status.busy": "2023-10-28T20:07:24.593981Z", + "iopub.status.idle": "2023-10-28T20:07:24.602421Z", + "shell.execute_reply": "2023-10-28T20:07:24.601967Z" } }, "outputs": [ @@ -405,10 +405,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.324312Z", - "iopub.status.busy": "2023-10-28T19:57:02.323837Z", - "iopub.status.idle": "2023-10-28T19:57:02.332671Z", - "shell.execute_reply": "2023-10-28T19:57:02.332082Z" + "iopub.execute_input": "2023-10-28T20:07:24.604872Z", + "iopub.status.busy": "2023-10-28T20:07:24.604392Z", + "iopub.status.idle": "2023-10-28T20:07:24.612065Z", + "shell.execute_reply": "2023-10-28T20:07:24.611599Z" } }, "outputs": [ @@ -446,10 +446,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.335925Z", - "iopub.status.busy": "2023-10-28T19:57:02.335284Z", - "iopub.status.idle": "2023-10-28T19:57:02.386391Z", - "shell.execute_reply": "2023-10-28T19:57:02.385471Z" + "iopub.execute_input": "2023-10-28T20:07:24.614530Z", + "iopub.status.busy": "2023-10-28T20:07:24.614072Z", + "iopub.status.idle": "2023-10-28T20:07:24.645447Z", + "shell.execute_reply": "2023-10-28T20:07:24.644894Z" } }, "outputs": [ @@ -489,10 +489,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.389625Z", - "iopub.status.busy": "2023-10-28T19:57:02.389378Z", - "iopub.status.idle": "2023-10-28T19:57:02.428555Z", - "shell.execute_reply": "2023-10-28T19:57:02.427602Z" + "iopub.execute_input": "2023-10-28T20:07:24.648484Z", + "iopub.status.busy": "2023-10-28T20:07:24.648142Z", + "iopub.status.idle": "2023-10-28T20:07:24.671472Z", + "shell.execute_reply": "2023-10-28T20:07:24.670987Z" } }, "outputs": [ @@ -531,10 +531,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.431653Z", - "iopub.status.busy": "2023-10-28T19:57:02.431422Z", - "iopub.status.idle": "2023-10-28T19:57:02.450116Z", - "shell.execute_reply": "2023-10-28T19:57:02.449332Z" + "iopub.execute_input": "2023-10-28T20:07:24.676519Z", + "iopub.status.busy": "2023-10-28T20:07:24.674841Z", + "iopub.status.idle": "2023-10-28T20:07:24.687872Z", + "shell.execute_reply": "2023-10-28T20:07:24.687413Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index 0703ef6c4..5a6e7b27a 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": "2023-10-28T19:57:04.658235Z", - "iopub.status.busy": "2023-10-28T19:57:04.657833Z", - "iopub.status.idle": "2023-10-28T19:57:05.406982Z", - "shell.execute_reply": "2023-10-28T19:57:05.406356Z" + "iopub.execute_input": "2023-10-28T20:07:26.591119Z", + "iopub.status.busy": "2023-10-28T20:07:26.590681Z", + "iopub.status.idle": "2023-10-28T20:07:27.189916Z", + "shell.execute_reply": "2023-10-28T20:07:27.189315Z" } }, "outputs": [ @@ -110,10 +110,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:05.411884Z", - "iopub.status.busy": "2023-10-28T19:57:05.410722Z", - "iopub.status.idle": "2023-10-28T19:57:05.810459Z", - "shell.execute_reply": "2023-10-28T19:57:05.809617Z" + "iopub.execute_input": "2023-10-28T20:07:27.193386Z", + "iopub.status.busy": "2023-10-28T20:07:27.193027Z", + "iopub.status.idle": "2023-10-28T20:07:27.766115Z", + "shell.execute_reply": "2023-10-28T20:07:27.765598Z" } }, "outputs": [ @@ -121,14 +121,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -77.49387212754476 E_corr = -0.04824536314851395\n" + "E(CCSD) = -77.49387212754471 E_corr = -0.04824536314851384\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -77.4697560002169\n" + "Energy at initialialization: -77.46975600021688\n" ] } ], @@ -173,10 +173,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:05.813778Z", - "iopub.status.busy": "2023-10-28T19:57:05.813478Z", - "iopub.status.idle": "2023-10-28T19:57:09.511038Z", - "shell.execute_reply": "2023-10-28T19:57:09.510421Z" + "iopub.execute_input": "2023-10-28T20:07:27.770029Z", + "iopub.status.busy": "2023-10-28T20:07:27.769106Z", + "iopub.status.idle": "2023-10-28T20:07:31.079867Z", + "shell.execute_reply": "2023-10-28T20:07:31.079346Z" } }, "outputs": [ @@ -188,12 +188,12 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.51494874300114\n", - " x: [-1.555e-01 1.932e-01 ... -6.056e-01 1.968e-01]\n", + " fun: -77.51583903768034\n", + " x: [-1.449e-01 1.884e-01 ... -6.223e-01 -6.098e-02]\n", " nit: 9\n", - " jac: [-6.976e-03 -2.986e-03 ... -8.328e-03 2.274e-03]\n", - " nfev: 1095\n", - " njev: 15\n", + " jac: [ 4.260e-03 -8.711e-03 ... -2.869e-03 -1.806e-03]\n", + " nfev: 1168\n", + " njev: 16\n", " hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n" ] } @@ -246,10 +246,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:09.514206Z", - "iopub.status.busy": "2023-10-28T19:57:09.513991Z", - "iopub.status.idle": "2023-10-28T19:57:12.848253Z", - "shell.execute_reply": "2023-10-28T19:57:12.847650Z" + "iopub.execute_input": "2023-10-28T20:07:31.083296Z", + "iopub.status.busy": "2023-10-28T20:07:31.082908Z", + "iopub.status.idle": "2023-10-28T20:07:34.131505Z", + "shell.execute_reply": "2023-10-28T20:07:34.130918Z" } }, "outputs": [ @@ -261,12 +261,12 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45981953688877\n", - " x: [-3.348e-01 7.867e-02 ... -5.151e-01 2.150e-01]\n", - " nit: 14\n", - " jac: [ 9.408e-04 8.114e-04 ... -3.837e-04 -1.720e-04]\n", - " nfev: 1034\n", - " njev: 22\n", + " fun: -77.45996000866644\n", + " x: [-3.655e-01 7.790e-02 ... -6.125e-01 1.518e-01]\n", + " nit: 16\n", + " jac: [ 3.951e-04 7.077e-04 ... -2.217e-04 -2.436e-03]\n", + " nfev: 1081\n", + " njev: 23\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb index 789aecd4e..82e452941 100644 --- a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb +++ b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:14.828936Z", - "iopub.status.busy": "2023-10-28T19:57:14.828179Z", - "iopub.status.idle": "2023-10-28T19:57:15.483816Z", - "shell.execute_reply": "2023-10-28T19:57:15.483170Z" + "iopub.execute_input": "2023-10-28T20:07:35.975832Z", + "iopub.status.busy": "2023-10-28T20:07:35.975473Z", + "iopub.status.idle": "2023-10-28T20:07:36.556064Z", + "shell.execute_reply": "2023-10-28T20:07:36.555479Z" } }, "outputs": [ @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:15.488508Z", - "iopub.status.busy": "2023-10-28T19:57:15.487877Z", - "iopub.status.idle": "2023-10-28T19:57:15.514609Z", - "shell.execute_reply": "2023-10-28T19:57:15.514049Z" + "iopub.execute_input": "2023-10-28T20:07:36.560480Z", + "iopub.status.busy": "2023-10-28T20:07:36.559426Z", + "iopub.status.idle": "2023-10-28T20:07:36.582642Z", + "shell.execute_reply": "2023-10-28T20:07:36.582113Z" } }, "outputs": [ @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:15.519063Z", - "iopub.status.busy": "2023-10-28T19:57:15.517797Z", - "iopub.status.idle": "2023-10-28T19:57:17.565183Z", - "shell.execute_reply": "2023-10-28T19:57:17.564175Z" + "iopub.execute_input": "2023-10-28T20:07:36.586423Z", + "iopub.status.busy": "2023-10-28T20:07:36.585509Z", + "iopub.status.idle": "2023-10-28T20:07:38.326561Z", + "shell.execute_reply": "2023-10-28T20:07:38.325881Z" } }, "outputs": [ @@ -150,8 +150,8 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.69434198341699\n", - " x: [ 1.352e+00 8.664e-02 -2.940e-03 1.104e+00 -1.913e-01]\n", + " fun: -75.69448131142579\n", + " x: [ 1.354e+00 9.651e-02 -1.863e-03 1.095e+00 -2.132e-01]\n", " nfev: 100\n", " maxcv: 0.0\n" ] diff --git a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb index 9d930e5a6..cfe9df9fb 100644 --- a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb +++ b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.232336Z", - "iopub.status.busy": "2023-10-28T19:57:19.231733Z", - "iopub.status.idle": "2023-10-28T19:57:19.578162Z", - "shell.execute_reply": "2023-10-28T19:57:19.577583Z" + "iopub.execute_input": "2023-10-28T20:07:39.758414Z", + "iopub.status.busy": "2023-10-28T20:07:39.758033Z", + "iopub.status.idle": "2023-10-28T20:07:40.068088Z", + "shell.execute_reply": "2023-10-28T20:07:40.067419Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0.5,\n", " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.582566Z", - "iopub.status.busy": "2023-10-28T19:57:19.581342Z", - "iopub.status.idle": "2023-10-28T19:57:19.589175Z", - "shell.execute_reply": "2023-10-28T19:57:19.587715Z" + "iopub.execute_input": "2023-10-28T20:07:40.071616Z", + "iopub.status.busy": "2023-10-28T20:07:40.071123Z", + "iopub.status.idle": "2023-10-28T20:07:40.077001Z", + "shell.execute_reply": "2023-10-28T20:07:40.076518Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'" + "'FermionOperator({((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.594293Z", - "iopub.status.busy": "2023-10-28T19:57:19.593169Z", - "iopub.status.idle": "2023-10-28T19:57:19.600951Z", - "shell.execute_reply": "2023-10-28T19:57:19.600404Z" + "iopub.execute_input": "2023-10-28T20:07:40.080933Z", + "iopub.status.busy": "2023-10-28T20:07:40.080022Z", + "iopub.status.idle": "2023-10-28T20:07:40.086672Z", + "shell.execute_reply": "2023-10-28T20:07:40.086191Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_a(3), des_a(0)): -0.5\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.605319Z", - "iopub.status.busy": "2023-10-28T19:57:19.604259Z", - "iopub.status.idle": "2023-10-28T19:57:19.610844Z", - "shell.execute_reply": "2023-10-28T19:57:19.610295Z" + "iopub.execute_input": "2023-10-28T20:07:40.090476Z", + "iopub.status.busy": "2023-10-28T20:07:40.089415Z", + "iopub.status.idle": "2023-10-28T20:07:40.095387Z", + "shell.execute_reply": "2023-10-28T20:07:40.094912Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_a(3), des_a(0)): 0+3j\n", + " (cre_b(2)): -5,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.615183Z", - "iopub.status.busy": "2023-10-28T19:57:19.614121Z", - "iopub.status.idle": "2023-10-28T19:57:19.620462Z", - "shell.execute_reply": "2023-10-28T19:57:19.619906Z" + "iopub.execute_input": "2023-10-28T20:07:40.099134Z", + "iopub.status.busy": "2023-10-28T20:07:40.098055Z", + "iopub.status.idle": "2023-10-28T20:07:40.103880Z", + "shell.execute_reply": "2023-10-28T20:07:40.103413Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2)): -5,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j\n", + " (cre_b(2), cre_a(3), des_a(0)): -1\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.626133Z", - "iopub.status.busy": "2023-10-28T19:57:19.624760Z", - "iopub.status.idle": "2023-10-28T19:57:19.630509Z", - "shell.execute_reply": "2023-10-28T19:57:19.629942Z" + "iopub.execute_input": "2023-10-28T20:07:40.108474Z", + "iopub.status.busy": "2023-10-28T20:07:40.108099Z", + "iopub.status.idle": "2023-10-28T20:07:40.113360Z", + "shell.execute_reply": "2023-10-28T20:07:40.112892Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.633520Z", - "iopub.status.busy": "2023-10-28T19:57:19.633053Z", - "iopub.status.idle": "2023-10-28T19:57:19.640063Z", - "shell.execute_reply": "2023-10-28T19:57:19.639527Z" + "iopub.execute_input": "2023-10-28T20:07:40.116307Z", + "iopub.status.busy": "2023-10-28T20:07:40.115969Z", + "iopub.status.idle": "2023-10-28T20:07:40.122116Z", + "shell.execute_reply": "2023-10-28T20:07:40.121659Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.643130Z", - "iopub.status.busy": "2023-10-28T19:57:19.642713Z", - "iopub.status.idle": "2023-10-28T19:57:19.651068Z", - "shell.execute_reply": "2023-10-28T19:57:19.650576Z" + "iopub.execute_input": "2023-10-28T20:07:40.125644Z", + "iopub.status.busy": "2023-10-28T20:07:40.124602Z", + "iopub.status.idle": "2023-10-28T20:07:40.132081Z", + "shell.execute_reply": "2023-10-28T20:07:40.131623Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([ 0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " -0.10305872-0.08742954j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.03693173-0.09957874j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.655097Z", - "iopub.status.busy": "2023-10-28T19:57:19.654074Z", - "iopub.status.idle": "2023-10-28T19:57:19.670028Z", - "shell.execute_reply": "2023-10-28T19:57:19.669485Z" + "iopub.execute_input": "2023-10-28T20:07:40.135595Z", + "iopub.status.busy": "2023-10-28T20:07:40.134537Z", + "iopub.status.idle": "2023-10-28T20:07:40.148196Z", + "shell.execute_reply": "2023-10-28T20:07:40.147690Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index adc59abc0ba6ee84be555896b32452dfab50ac16..09da939c9952a64f754137fb67b5637fa671f094 100644 GIT binary patch delta 2521 zcmeynim7=u6H5c@)QXKP3vJjdYzm4}?YJh}J4iDcPL6hvWwtQkn!MIZcJc%}0SOBW zE*pK2f+-p7u~RbadhjY|vapyu&9<0v?c{_eoyo85q*)CW6kKB_$2mwLn+j64&`y>( zWnz=xwsKA`wGU&=#_mRL3k#UzaHs&Y12Wrs^61-D{|4VPOJh>gnkz=$h#n85x7QK&FAE1(0bJ3)P&LSz@JN3FTxZCId}U zFwrwIGXN?wR?xN3GdDB@Gr=Yq8R=P=fh++^0WC2w12LgS<)x*TSt%GAnpr?h%gX}u z%_a+kdQ6UOV4r+8c+wDb{$_#DY(`SuT^*B?l3!9>OQo={wt<^RP6RMU22MU8$Tqn* zeCLq%$Y#b!8&+`-_9)d`ni&`vSeTianV^+9#(HL^rob`) zSmv1PnOlMi4I>4p(+!QFGKPAlhM+RX5T(p9G(#D~?YJgiu$N{uo1EYv%VcRfx!yrf+>*;iA0#y; zgFSXihFuRXg^ZSyXV?}qu9tu(zCRHFu{5(^o)%_3XK&M zjP#7mO+d_8h=qA+sby9Qh6a|VP<|GeZ#r2l)MN6Q;F*Kjjhn?nvl)F!48-b~oRs{M z;#%Ax8H_z75gN$|&doOA0z<^9lWoESfoYm^a$@8os>Xf@_HZRPg>ormq!t%X=8H6$ ztQS3HXt;Fq+L*mc^%jPfrp9I#78d5_sJY%)&)5W;dN0p?&>0g{!N3@kttEcHwbKt`D;C|KwLix)5xY?QH)o`o^U zXcGlsF=K87GRp+5G%$vmmIp2kjEp9)YxJ0$+%RhhI(_rH##}}c-HpiV)Cu=$8+f5( pOnTsNzSb-_w0$u7S~H|b`P2G@#Hbh)sefYo`61}+&4QgpJOD2YDa8N) diff --git a/.doctrees/tutorials/05-entanglement-forging.doctree b/.doctrees/tutorials/05-entanglement-forging.doctree index 25de2040e0e52c68016f7200e0ae38fa6f60613b..3c50f6f784ebb4ea780bedd625d99dda7ce2efcd 100644 GIT binary patch delta 497 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FermionOperator({
-    (cre_a(3), des_a(0)): -0.25,
     (cre_b(1), des_b(5), cre_a(4)): 1+1j,
+    (cre_a(3), des_a(0)): -0.25,
     (cre_a(0), des_a(3)): 0.5
 })
@@ -334,8 +334,8 @@ 
FermionOperator({
-    (cre_a(0), des_a(3)): 1,
     (cre_a(3), des_a(0)): -0.5,
+    (cre_a(0), des_a(3)): 1,
     (cre_b(1), des_b(5), cre_a(4)): 2+2j
 })
@@ -357,9 +357,9 @@ 
FermionOperator({
     (des_a(3), des_b(3)): -0.25,
+    (cre_b(1), des_b(5), cre_a(4)): 1+1j,
     (cre_b(2)): 0+1j,
     (cre_a(3), des_a(0)): -0.25,
-    (cre_b(1), des_b(5), cre_a(4)): 1+1j,
     (cre_a(0), des_a(3)): 0.5
 })
@@ -374,12 +374,12 @@ 
FermionOperator({
-    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
     (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
-    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
+    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
     (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
-    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j
+    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
+    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625
 })
diff --git a/searchindex.js b/searchindex.js index a2004625f..daebeed8e 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["api/ffsim", "api/ffsim.contract", "api/ffsim.linalg", "api/ffsim.random", "api/ffsim.testing", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/05-entanglement-forging", "tutorials/06-fermion-operator"], "filenames": ["api/ffsim.rst", "api/ffsim.contract.rst", "api/ffsim.linalg.rst", "api/ffsim.random.rst", "api/ffsim.testing.rst", "index.rst", "tutorials/01-introduction.ipynb", "tutorials/02-orbital-rotation.ipynb", "tutorials/03-double-factorized.ipynb", "tutorials/04-lucj.ipynb", "tutorials/05-entanglement-forging.ipynb", "tutorials/06-fermion-operator.ipynb"], "titles": ["ffsim", "ffsim.contract", "ffsim.linalg", "ffsim.random", "ffsim.testing", "Welcome to ffsim\u2019s documentation!", "Introduction to ffsim", "Orbital rotations and 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FermionOperator class": [[11, "The-FermionOperator-class"]]}, "indexentries": {"doublefactorizedhamiltonian (class in ffsim)": [[0, "ffsim.DoubleFactorizedHamiltonian"]], "fermionaction (class in ffsim)": [[0, "ffsim.FermionAction"]], "fermionoperator (class in ffsim)": [[0, "ffsim.FermionOperator"]], "hopgateansatzoperator (class in ffsim)": [[0, "ffsim.HopGateAnsatzOperator"]], "moleculardata (class in ffsim)": [[0, "ffsim.MolecularData"]], "molecularhamiltonian (class in ffsim)": [[0, "ffsim.MolecularHamiltonian"]], "supportsapplyunitary (class in ffsim)": [[0, "ffsim.SupportsApplyUnitary"]], "supportsapproximateequality (class in ffsim)": [[0, "ffsim.SupportsApproximateEquality"]], "supportsfermionoperator (class in ffsim)": [[0, "ffsim.SupportsFermionOperator"]], "supportslinearoperator (class in ffsim)": [[0, "ffsim.SupportsLinearOperator"]], "supportstrace (class in ffsim)": [[0, "ffsim.SupportsTrace"]], "ucjoperator (class in ffsim)": [[0, "ffsim.UCJOperator"]], "action (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.action"]], "apply_diag_coulomb_evolution() (in module ffsim)": [[0, "ffsim.apply_diag_coulomb_evolution"]], "apply_fsim_gate() (in module ffsim)": [[0, "ffsim.apply_fsim_gate"]], "apply_givens_rotation() (in module ffsim)": [[0, "ffsim.apply_givens_rotation"]], "apply_hop_gate() (in module ffsim)": [[0, "ffsim.apply_hop_gate"]], "apply_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_interaction"]], "apply_num_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim)": [[0, "ffsim.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim)": [[0, "ffsim.apply_num_op_sum_evolution"]], "apply_orbital_rotation() (in module ffsim)": [[0, "ffsim.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim)": [[0, "ffsim.apply_tunneling_interaction"]], "apply_unitary() (in module ffsim)": [[0, "ffsim.apply_unitary"]], "approx_eq() (in module ffsim)": [[0, "ffsim.approx_eq"]], "conserves_particle_number() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_particle_number"]], "conserves_spin_z() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_spin_z"]], "constant (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.constant"]], "core_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.core_energy"]], "cre() (in module ffsim)": [[0, "ffsim.cre"]], "cre_a() (in module ffsim)": [[0, "ffsim.cre_a"]], "cre_b() (in module ffsim)": [[0, "ffsim.cre_b"]], "des() (in module ffsim)": [[0, "ffsim.des"]], "des_a() (in module ffsim)": [[0, "ffsim.des_a"]], "des_b() (in module ffsim)": [[0, "ffsim.des_b"]], "diag_coulomb_mats (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "diag_coulomb_mats_alpha_alpha (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_beta"]], "dim() (in module ffsim)": [[0, "ffsim.dim"]], "dims() (in module ffsim)": [[0, "ffsim.dims"]], "dipole_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.dipole_integrals"]], "expectation_one_body_power() (in module ffsim)": [[0, "ffsim.expectation_one_body_power"]], "expectation_one_body_product() (in module ffsim)": [[0, "ffsim.expectation_one_body_product"]], "fermion_operator() (in module ffsim)": [[0, "ffsim.fermion_operator"]], "ffsim": [[0, "module-ffsim"]], "final_orbital_rotation (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.final_orbital_rotation"]], "from_hartree_fock() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_hartree_fock"]], "from_molecular_hamiltonian() (ffsim.doublefactorizedhamiltonian static method)": [[0, "ffsim.DoubleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_parameters() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_t_amplitudes"]], "hamiltonian (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.hamiltonian"]], "hartree_fock_state() (in module ffsim)": [[0, "ffsim.hartree_fock_state"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.random"], [4, "module-ffsim.testing"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "n_reps (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.n_reps"]], "nelec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.nelec"]], "norb (ffsim.doublefactorizedhamiltonian property)": [[0, "ffsim.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.norb"]], "norb (ffsim.molecularhamiltonian property)": [[0, "ffsim.MolecularHamiltonian.norb"]], "norb (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.norb"]], "normal_ordered() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.normal_ordered"]], "one_body_tensor (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.one_body_tensor"]], "one_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.one_body_tensor"]], "one_hot() (in module ffsim)": [[0, "ffsim.one_hot"]], "orb (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.orb"]], "orbital_rotations (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.orbital_rotations"]], "orbital_rotations (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "simulate_qdrift_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_trotter_double_factorized"]], "slater_determinant() (in module ffsim)": [[0, "ffsim.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_one_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_t_amplitudes"]], "to_z_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_z_representation"]], "trace() (in module ffsim)": [[0, "ffsim.trace"]], "two_body_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_tensor"]], "two_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.z_representation"]], "contract_diag_coulomb() (in module ffsim.contract)": [[1, "ffsim.contract.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract)": [[1, "ffsim.contract.contract_num_op_sum"]], "contract_one_body() (in module ffsim.contract)": [[1, "ffsim.contract.contract_one_body"]], "diag_coulomb_linop() (in module ffsim.contract)": [[1, "ffsim.contract.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "num_op_sum_linop() (in module ffsim.contract)": [[1, "ffsim.contract.num_op_sum_linop"]], "one_body_linop() (in module ffsim.contract)": [[1, "ffsim.contract.one_body_linop"]], "apply_matrix_to_slices() (in module ffsim.linalg)": [[2, "ffsim.linalg.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg)": [[2, "ffsim.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[2, "module-ffsim.linalg"]], "givens_decomposition() (in module ffsim.linalg)": [[2, "ffsim.linalg.givens_decomposition"]], "is_antihermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_unitary"]], "lup() (in module ffsim.linalg)": [[2, "ffsim.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "ffsim.random": [[3, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[3, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[3, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[3, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[3, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[3, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[3, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[3, "ffsim.random.random_unitary"]], "ffsim.testing": [[4, "module-ffsim.testing"]], "random_nelec() (in module ffsim.testing)": [[4, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[4, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index 88a59d993..d7cc89e30 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:57.494469Z", - "iopub.status.busy": "2023-10-28T19:56:57.493902Z", - "iopub.status.idle": "2023-10-28T19:56:57.847046Z", - "shell.execute_reply": "2023-10-28T19:56:57.846341Z" + "iopub.execute_input": "2023-10-28T20:07:20.401461Z", + "iopub.status.busy": "2023-10-28T20:07:20.401121Z", + "iopub.status.idle": "2023-10-28T20:07:20.703750Z", + "shell.execute_reply": "2023-10-28T20:07:20.703173Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:57.851550Z", - "iopub.status.busy": "2023-10-28T19:56:57.851221Z", - "iopub.status.idle": "2023-10-28T19:56:57.856768Z", - "shell.execute_reply": "2023-10-28T19:56:57.856129Z" + "iopub.execute_input": "2023-10-28T20:07:20.707031Z", + "iopub.status.busy": "2023-10-28T20:07:20.706500Z", + "iopub.status.idle": "2023-10-28T20:07:20.710355Z", + "shell.execute_reply": "2023-10-28T20:07:20.709877Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:57.860349Z", - "iopub.status.busy": "2023-10-28T19:56:57.860112Z", - "iopub.status.idle": "2023-10-28T19:56:57.864176Z", - "shell.execute_reply": "2023-10-28T19:56:57.863497Z" + "iopub.execute_input": "2023-10-28T20:07:20.713007Z", + "iopub.status.busy": "2023-10-28T20:07:20.712659Z", + "iopub.status.idle": "2023-10-28T20:07:20.715302Z", + "shell.execute_reply": "2023-10-28T20:07:20.714835Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index c8ee0e05a..b4794c505 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": "2023-10-28T19:56:59.593497Z", - "iopub.status.busy": "2023-10-28T19:56:59.593034Z", - "iopub.status.idle": "2023-10-28T19:56:59.932252Z", - "shell.execute_reply": "2023-10-28T19:56:59.931556Z" + "iopub.execute_input": "2023-10-28T20:07:22.220446Z", + "iopub.status.busy": "2023-10-28T20:07:22.219941Z", + "iopub.status.idle": "2023-10-28T20:07:22.551221Z", + "shell.execute_reply": "2023-10-28T20:07:22.550658Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.936669Z", - "iopub.status.busy": "2023-10-28T19:56:59.935356Z", - "iopub.status.idle": "2023-10-28T19:56:59.966062Z", - "shell.execute_reply": "2023-10-28T19:56:59.965446Z" + "iopub.execute_input": "2023-10-28T20:07:22.555073Z", + "iopub.status.busy": "2023-10-28T20:07:22.554573Z", + "iopub.status.idle": "2023-10-28T20:07:22.579118Z", + "shell.execute_reply": "2023-10-28T20:07:22.578594Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.970497Z", - "iopub.status.busy": "2023-10-28T19:56:59.969486Z", - "iopub.status.idle": "2023-10-28T19:56:59.981641Z", - "shell.execute_reply": "2023-10-28T19:56:59.981083Z" + "iopub.execute_input": "2023-10-28T20:07:22.582070Z", + "iopub.status.busy": "2023-10-28T20:07:22.581707Z", + "iopub.status.idle": "2023-10-28T20:07:22.591276Z", + "shell.execute_reply": "2023-10-28T20:07:22.590784Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:56:59.985779Z", - "iopub.status.busy": "2023-10-28T19:56:59.984741Z", - "iopub.status.idle": "2023-10-28T19:56:59.991033Z", - "shell.execute_reply": "2023-10-28T19:56:59.990498Z" + "iopub.execute_input": "2023-10-28T20:07:22.594064Z", + "iopub.status.busy": "2023-10-28T20:07:22.593641Z", + "iopub.status.idle": "2023-10-28T20:07:22.598228Z", + "shell.execute_reply": "2023-10-28T20:07:22.597772Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 5ab8dcae6..c2f4b367a 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": "2023-10-28T19:57:01.816606Z", - "iopub.status.busy": "2023-10-28T19:57:01.816139Z", - "iopub.status.idle": "2023-10-28T19:57:02.269592Z", - "shell.execute_reply": "2023-10-28T19:57:02.268923Z" + "iopub.execute_input": "2023-10-28T20:07:24.178723Z", + "iopub.status.busy": "2023-10-28T20:07:24.178296Z", + "iopub.status.idle": "2023-10-28T20:07:24.561004Z", + "shell.execute_reply": "2023-10-28T20:07:24.560402Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.273091Z", - "iopub.status.busy": "2023-10-28T19:57:02.272489Z", - "iopub.status.idle": "2023-10-28T19:57:02.279238Z", - "shell.execute_reply": "2023-10-28T19:57:02.278680Z" + "iopub.execute_input": "2023-10-28T20:07:24.564402Z", + "iopub.status.busy": "2023-10-28T20:07:24.564115Z", + "iopub.status.idle": "2023-10-28T20:07:24.571264Z", + "shell.execute_reply": "2023-10-28T20:07:24.570743Z" } }, "outputs": [ @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.282320Z", - "iopub.status.busy": "2023-10-28T19:57:02.281889Z", - "iopub.status.idle": "2023-10-28T19:57:02.288366Z", - "shell.execute_reply": "2023-10-28T19:57:02.287798Z" + "iopub.execute_input": "2023-10-28T20:07:24.573812Z", + "iopub.status.busy": "2023-10-28T20:07:24.573615Z", + "iopub.status.idle": "2023-10-28T20:07:24.579816Z", + "shell.execute_reply": "2023-10-28T20:07:24.579361Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.291418Z", - "iopub.status.busy": "2023-10-28T19:57:02.290779Z", - "iopub.status.idle": "2023-10-28T19:57:02.295337Z", - "shell.execute_reply": "2023-10-28T19:57:02.294754Z" + "iopub.execute_input": "2023-10-28T20:07:24.582432Z", + "iopub.status.busy": "2023-10-28T20:07:24.581943Z", + "iopub.status.idle": "2023-10-28T20:07:24.585673Z", + "shell.execute_reply": "2023-10-28T20:07:24.585226Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.298733Z", - "iopub.status.busy": "2023-10-28T19:57:02.298072Z", - "iopub.status.idle": "2023-10-28T19:57:02.304222Z", - "shell.execute_reply": "2023-10-28T19:57:02.303655Z" + "iopub.execute_input": "2023-10-28T20:07:24.588189Z", + "iopub.status.busy": "2023-10-28T20:07:24.587710Z", + "iopub.status.idle": "2023-10-28T20:07:24.591992Z", + "shell.execute_reply": "2023-10-28T20:07:24.591553Z" } }, "outputs": [ @@ -363,10 +363,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.307485Z", - "iopub.status.busy": "2023-10-28T19:57:02.306821Z", - "iopub.status.idle": "2023-10-28T19:57:02.321261Z", - "shell.execute_reply": "2023-10-28T19:57:02.320589Z" + "iopub.execute_input": "2023-10-28T20:07:24.594492Z", + "iopub.status.busy": "2023-10-28T20:07:24.593981Z", + "iopub.status.idle": "2023-10-28T20:07:24.602421Z", + "shell.execute_reply": "2023-10-28T20:07:24.601967Z" } }, "outputs": [ @@ -405,10 +405,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.324312Z", - "iopub.status.busy": "2023-10-28T19:57:02.323837Z", - "iopub.status.idle": "2023-10-28T19:57:02.332671Z", - "shell.execute_reply": "2023-10-28T19:57:02.332082Z" + "iopub.execute_input": "2023-10-28T20:07:24.604872Z", + "iopub.status.busy": "2023-10-28T20:07:24.604392Z", + "iopub.status.idle": "2023-10-28T20:07:24.612065Z", + "shell.execute_reply": "2023-10-28T20:07:24.611599Z" } }, "outputs": [ @@ -446,10 +446,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.335925Z", - "iopub.status.busy": "2023-10-28T19:57:02.335284Z", - "iopub.status.idle": "2023-10-28T19:57:02.386391Z", - "shell.execute_reply": "2023-10-28T19:57:02.385471Z" + "iopub.execute_input": "2023-10-28T20:07:24.614530Z", + "iopub.status.busy": "2023-10-28T20:07:24.614072Z", + "iopub.status.idle": "2023-10-28T20:07:24.645447Z", + "shell.execute_reply": "2023-10-28T20:07:24.644894Z" } }, "outputs": [ @@ -489,10 +489,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.389625Z", - "iopub.status.busy": "2023-10-28T19:57:02.389378Z", - "iopub.status.idle": "2023-10-28T19:57:02.428555Z", - "shell.execute_reply": "2023-10-28T19:57:02.427602Z" + "iopub.execute_input": "2023-10-28T20:07:24.648484Z", + "iopub.status.busy": "2023-10-28T20:07:24.648142Z", + "iopub.status.idle": "2023-10-28T20:07:24.671472Z", + "shell.execute_reply": "2023-10-28T20:07:24.670987Z" } }, "outputs": [ @@ -531,10 +531,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:02.431653Z", - "iopub.status.busy": "2023-10-28T19:57:02.431422Z", - "iopub.status.idle": "2023-10-28T19:57:02.450116Z", - "shell.execute_reply": "2023-10-28T19:57:02.449332Z" + "iopub.execute_input": "2023-10-28T20:07:24.676519Z", + "iopub.status.busy": "2023-10-28T20:07:24.674841Z", + "iopub.status.idle": "2023-10-28T20:07:24.687872Z", + "shell.execute_reply": "2023-10-28T20:07:24.687413Z" } }, "outputs": [ diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 5091b1927..7b62f31ae 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -147,8 +147,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -77.49387212754476  E_corr = -0.04824536314851395
-Energy at initialialization: -77.4697560002169
+E(CCSD) = -77.49387212754471  E_corr = -0.04824536314851384
+Energy at initialialization: -77.46975600021688

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.)

@@ -187,12 +187,12 @@

The unitary cluster Jastrow (UCJ) ansatz\n" ] } @@ -246,10 +246,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:09.514206Z", - "iopub.status.busy": "2023-10-28T19:57:09.513991Z", - "iopub.status.idle": "2023-10-28T19:57:12.848253Z", - "shell.execute_reply": "2023-10-28T19:57:12.847650Z" + "iopub.execute_input": "2023-10-28T20:07:31.083296Z", + "iopub.status.busy": "2023-10-28T20:07:31.082908Z", + "iopub.status.idle": "2023-10-28T20:07:34.131505Z", + "shell.execute_reply": "2023-10-28T20:07:34.130918Z" } }, "outputs": [ @@ -261,12 +261,12 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45981953688877\n", - " x: [-3.348e-01 7.867e-02 ... -5.151e-01 2.150e-01]\n", - " nit: 14\n", - " jac: [ 9.408e-04 8.114e-04 ... -3.837e-04 -1.720e-04]\n", - " nfev: 1034\n", - " njev: 22\n", + " fun: -77.45996000866644\n", + " x: [-3.655e-01 7.790e-02 ... -6.125e-01 1.518e-01]\n", + " nit: 16\n", + " jac: [ 3.951e-04 7.077e-04 ... -2.217e-04 -2.436e-03]\n", + " nfev: 1081\n", + " njev: 23\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index fab50bb9b..e7056bae4 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -178,8 +178,8 @@

Entanglement forging

diff --git a/tutorials/05-entanglement-forging.ipynb b/tutorials/05-entanglement-forging.ipynb index 789aecd4e..82e452941 100644 --- a/tutorials/05-entanglement-forging.ipynb +++ b/tutorials/05-entanglement-forging.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:14.828936Z", - "iopub.status.busy": "2023-10-28T19:57:14.828179Z", - "iopub.status.idle": "2023-10-28T19:57:15.483816Z", - "shell.execute_reply": "2023-10-28T19:57:15.483170Z" + "iopub.execute_input": "2023-10-28T20:07:35.975832Z", + "iopub.status.busy": "2023-10-28T20:07:35.975473Z", + "iopub.status.idle": "2023-10-28T20:07:36.556064Z", + "shell.execute_reply": "2023-10-28T20:07:36.555479Z" } }, "outputs": [ @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:15.488508Z", - "iopub.status.busy": "2023-10-28T19:57:15.487877Z", - "iopub.status.idle": "2023-10-28T19:57:15.514609Z", - "shell.execute_reply": "2023-10-28T19:57:15.514049Z" + "iopub.execute_input": "2023-10-28T20:07:36.560480Z", + "iopub.status.busy": "2023-10-28T20:07:36.559426Z", + "iopub.status.idle": "2023-10-28T20:07:36.582642Z", + "shell.execute_reply": "2023-10-28T20:07:36.582113Z" } }, "outputs": [ @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:15.519063Z", - "iopub.status.busy": "2023-10-28T19:57:15.517797Z", - "iopub.status.idle": "2023-10-28T19:57:17.565183Z", - "shell.execute_reply": "2023-10-28T19:57:17.564175Z" + "iopub.execute_input": "2023-10-28T20:07:36.586423Z", + "iopub.status.busy": "2023-10-28T20:07:36.585509Z", + "iopub.status.idle": "2023-10-28T20:07:38.326561Z", + "shell.execute_reply": "2023-10-28T20:07:38.325881Z" } }, "outputs": [ @@ -150,8 +150,8 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.69434198341699\n", - " x: [ 1.352e+00 8.664e-02 -2.940e-03 1.104e+00 -1.913e-01]\n", + " fun: -75.69448131142579\n", + " x: [ 1.354e+00 9.651e-02 -1.863e-03 1.095e+00 -2.132e-01]\n", " nfev: 100\n", " maxcv: 0.0\n" ] diff --git a/tutorials/06-fermion-operator.html b/tutorials/06-fermion-operator.html index 62dcadbff..0f9581c27 100644 --- a/tutorials/06-fermion-operator.html +++ b/tutorials/06-fermion-operator.html @@ -78,9 +78,9 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(0), des_a(3)): 0.5,
     (cre_a(3), des_a(0)): -0.25,
-    (cre_b(1), des_b(5), cre_a(4)): 1+1j
+    (cre_b(1), des_b(5), cre_a(4)): 1+1j,
+    (cre_a(0), des_a(3)): 0.5
 })

@@ -99,7 +99,7 @@

The FermionOperator class 
-'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'
+'FermionOperator({((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j})'

FermionOperators support arithmetic operations. Note that when multiplying a FermionOperator by a scalar, the scalar must go on the left, i.e. 2 * op and not op * 2.

@@ -127,17 +127,17 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
-    (cre_b(2)): 0-0.25j,
-    (cre_a(0), des_a(3)): 1,
-    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
+    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
     (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
     (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
-    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
     (cre_b(1), des_b(5), cre_a(4)): 2+2j,
+    (cre_a(0), des_a(3)): 1,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
     (des_a(3), des_b(3)): 0.0625,
-    (cre_a(3), des_a(0)): -0.5
+    (cre_b(2)): 0-0.25j,
+    (cre_a(3), des_a(0)): -0.5,
+    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125
 })
@@ -162,17 +162,17 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
-    (cre_b(2)): -5,
-    (cre_a(0), des_a(3)): 0-6j,
-    (cre_a(0), des_a(3), cre_b(2)): 2,
+    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
     (cre_a(3), des_a(0), cre_b(2)): -1,
     (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
-    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
     (cre_b(1), des_b(5), cre_a(4)): 12-12j,
+    (cre_a(0), des_a(3)): 0-6j,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
     (des_a(3), des_b(3)): 0-1.25j,
-    (cre_a(3), des_a(0)): 0+3j
+    (cre_b(2)): -5,
+    (cre_a(3), des_a(0)): 0+3j,
+    (cre_a(0), des_a(3), cre_b(2)): 2,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j
 })
@@ -193,16 +193,16 @@

The FermionOperator class 
 FermionOperator({
-    (des_b(3), des_a(3)): 0+1.25j,
-    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
-    (cre_a(3), des_a(0)): 0+3j,
-    (cre_b(2)): -5,
     (cre_a(0), des_a(3)): 0-6j,
+    (cre_b(2)): -5,
+    (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
     (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,
+    (cre_a(3), des_a(0)): 0+3j,
+    (des_b(3), des_a(3)): 0+1.25j,
+    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
+    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
     (cre_b(2), cre_a(0), des_a(3)): 2,
-    (cre_b(2), cre_a(3), des_a(0)): -1,
-    (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
-    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j
+    (cre_b(2), cre_a(3), des_a(0)): -1
 })
@@ -271,11 +271,11 @@

The FermionOperator class 
-array([ 0.        +0.j        ,  0.        +0.j        ,
-        0.        +0.j        ,  0.        +0.j        ,
-       -0.10305872-0.08742954j,  0.        +0.j        ,
-        0.        +0.j        ,  0.        +0.j        ,
-        0.        +0.j        ])
+array([0.        +0.j        , 0.        +0.j        ,
+       0.        +0.j        , 0.        +0.j        ,
+       0.03693173-0.09957874j, 0.        +0.j        ,
+       0.        +0.j        , 0.        +0.j        ,
+       0.        +0.j        ])

It can also be passed into most linear algebra routines in scipy.sparse.linalg.

diff --git a/tutorials/06-fermion-operator.ipynb b/tutorials/06-fermion-operator.ipynb index 9d930e5a6..cfe9df9fb 100644 --- a/tutorials/06-fermion-operator.ipynb +++ b/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.232336Z", - "iopub.status.busy": "2023-10-28T19:57:19.231733Z", - "iopub.status.idle": "2023-10-28T19:57:19.578162Z", - "shell.execute_reply": "2023-10-28T19:57:19.577583Z" + "iopub.execute_input": "2023-10-28T20:07:39.758414Z", + "iopub.status.busy": "2023-10-28T20:07:39.758033Z", + "iopub.status.idle": "2023-10-28T20:07:40.068088Z", + "shell.execute_reply": "2023-10-28T20:07:40.067419Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0.5,\n", " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.582566Z", - "iopub.status.busy": "2023-10-28T19:57:19.581342Z", - "iopub.status.idle": "2023-10-28T19:57:19.589175Z", - "shell.execute_reply": "2023-10-28T19:57:19.587715Z" + "iopub.execute_input": "2023-10-28T20:07:40.071616Z", + "iopub.status.busy": "2023-10-28T20:07:40.071123Z", + "iopub.status.idle": "2023-10-28T20:07:40.077001Z", + "shell.execute_reply": "2023-10-28T20:07:40.076518Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'" + "'FermionOperator({((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.594293Z", - "iopub.status.busy": "2023-10-28T19:57:19.593169Z", - "iopub.status.idle": "2023-10-28T19:57:19.600951Z", - "shell.execute_reply": "2023-10-28T19:57:19.600404Z" + "iopub.execute_input": "2023-10-28T20:07:40.080933Z", + "iopub.status.busy": "2023-10-28T20:07:40.080022Z", + "iopub.status.idle": "2023-10-28T20:07:40.086672Z", + "shell.execute_reply": "2023-10-28T20:07:40.086191Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_a(3), des_a(0)): -0.5\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.605319Z", - "iopub.status.busy": "2023-10-28T19:57:19.604259Z", - "iopub.status.idle": "2023-10-28T19:57:19.610844Z", - "shell.execute_reply": "2023-10-28T19:57:19.610295Z" + "iopub.execute_input": "2023-10-28T20:07:40.090476Z", + "iopub.status.busy": "2023-10-28T20:07:40.089415Z", + "iopub.status.idle": "2023-10-28T20:07:40.095387Z", + "shell.execute_reply": "2023-10-28T20:07:40.094912Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_a(3), des_a(0)): 0+3j\n", + " (cre_b(2)): -5,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.615183Z", - "iopub.status.busy": "2023-10-28T19:57:19.614121Z", - "iopub.status.idle": "2023-10-28T19:57:19.620462Z", - "shell.execute_reply": "2023-10-28T19:57:19.619906Z" + "iopub.execute_input": "2023-10-28T20:07:40.099134Z", + "iopub.status.busy": "2023-10-28T20:07:40.098055Z", + "iopub.status.idle": "2023-10-28T20:07:40.103880Z", + "shell.execute_reply": "2023-10-28T20:07:40.103413Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2)): -5,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j\n", + " (cre_b(2), cre_a(3), des_a(0)): -1\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.626133Z", - "iopub.status.busy": "2023-10-28T19:57:19.624760Z", - "iopub.status.idle": "2023-10-28T19:57:19.630509Z", - "shell.execute_reply": "2023-10-28T19:57:19.629942Z" + "iopub.execute_input": "2023-10-28T20:07:40.108474Z", + "iopub.status.busy": "2023-10-28T20:07:40.108099Z", + "iopub.status.idle": "2023-10-28T20:07:40.113360Z", + "shell.execute_reply": "2023-10-28T20:07:40.112892Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.633520Z", - "iopub.status.busy": "2023-10-28T19:57:19.633053Z", - "iopub.status.idle": "2023-10-28T19:57:19.640063Z", - "shell.execute_reply": "2023-10-28T19:57:19.639527Z" + "iopub.execute_input": "2023-10-28T20:07:40.116307Z", + "iopub.status.busy": "2023-10-28T20:07:40.115969Z", + "iopub.status.idle": "2023-10-28T20:07:40.122116Z", + "shell.execute_reply": "2023-10-28T20:07:40.121659Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.643130Z", - "iopub.status.busy": "2023-10-28T19:57:19.642713Z", - "iopub.status.idle": "2023-10-28T19:57:19.651068Z", - "shell.execute_reply": "2023-10-28T19:57:19.650576Z" + "iopub.execute_input": "2023-10-28T20:07:40.125644Z", + "iopub.status.busy": "2023-10-28T20:07:40.124602Z", + "iopub.status.idle": "2023-10-28T20:07:40.132081Z", + "shell.execute_reply": "2023-10-28T20:07:40.131623Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([ 0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " -0.10305872-0.08742954j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.03693173-0.09957874j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:57:19.655097Z", - "iopub.status.busy": "2023-10-28T19:57:19.654074Z", - "iopub.status.idle": "2023-10-28T19:57:19.670028Z", - "shell.execute_reply": "2023-10-28T19:57:19.669485Z" + "iopub.execute_input": "2023-10-28T20:07:40.135595Z", + "iopub.status.busy": "2023-10-28T20:07:40.134537Z", + "iopub.status.idle": "2023-10-28T20:07:40.148196Z", + "shell.execute_reply": "2023-10-28T20:07:40.147690Z" } }, "outputs": [