From 695a082d815f9ac5d4097091b26d65b1ef2ebdd1 Mon Sep 17 00:00:00 2001 From: kevinsung Date: Tue, 13 Feb 2024 13:07:27 +0000 Subject: [PATCH] deploy: 570a035ddcfed4583f7f92f0db802fa06d7c23e7 --- .doctrees/environment.pickle | Bin 1991056 -> 1991068 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 32 ++--- .../tutorials/02-orbital-rotation.ipynb | 32 ++--- .../tutorials/03-double-factorized.ipynb | 92 +++++++------- .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 98 +++++++-------- .../tutorials/05-entanglement-forging.ipynb | 28 ++--- .../tutorials/06-fermion-operator.ipynb | 118 +++++++++--------- .../tutorials/03-double-factorized.doctree | Bin 50442 -> 50436 bytes .doctrees/tutorials/04-lucj.doctree | Bin 54215 -> 54233 bytes .../tutorials/05-entanglement-forging.doctree | Bin 15920 -> 15920 bytes .../tutorials/06-fermion-operator.doctree | Bin 41445 -> 41445 bytes searchindex.js | 2 +- tutorials/01-introduction.ipynb | 32 ++--- tutorials/02-orbital-rotation.ipynb | 32 ++--- 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"2024-02-13T13:06:10.771270Z", + "iopub.status.idle": "2024-02-13T13:06:11.114949Z", + "shell.execute_reply": "2024-02-13T13:06:11.114352Z" } }, "outputs": [], @@ -70,10 +70,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.824460Z", - "iopub.status.busy": "2024-02-13T12:59:37.823945Z", - "iopub.status.idle": "2024-02-13T12:59:37.828309Z", - "shell.execute_reply": "2024-02-13T12:59:37.827794Z" + "iopub.execute_input": "2024-02-13T13:06:11.117879Z", + "iopub.status.busy": "2024-02-13T13:06:11.117469Z", + "iopub.status.idle": "2024-02-13T13:06:11.121943Z", + "shell.execute_reply": "2024-02-13T13:06:11.121383Z" } }, "outputs": [ @@ -112,10 +112,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.862523Z", - "iopub.status.busy": "2024-02-13T12:59:37.862108Z", - "iopub.status.idle": "2024-02-13T12:59:37.864932Z", - "shell.execute_reply": "2024-02-13T12:59:37.864393Z" + "iopub.execute_input": "2024-02-13T13:06:11.155646Z", + "iopub.status.busy": "2024-02-13T13:06:11.155446Z", + "iopub.status.idle": "2024-02-13T13:06:11.158278Z", + "shell.execute_reply": "2024-02-13T13:06:11.157807Z" } }, "outputs": [], @@ -135,10 +135,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.867085Z", - "iopub.status.busy": "2024-02-13T12:59:37.866896Z", - "iopub.status.idle": "2024-02-13T12:59:37.872988Z", - "shell.execute_reply": "2024-02-13T12:59:37.872511Z" + "iopub.execute_input": "2024-02-13T13:06:11.160401Z", + "iopub.status.busy": "2024-02-13T13:06:11.160081Z", + "iopub.status.idle": "2024-02-13T13:06:11.166188Z", + "shell.execute_reply": "2024-02-13T13:06:11.165652Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index 12bb19af4..c2c12f5da 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": "2024-02-13T12:59:39.258063Z", - "iopub.status.busy": "2024-02-13T12:59:39.257566Z", - "iopub.status.idle": "2024-02-13T12:59:39.601912Z", - "shell.execute_reply": "2024-02-13T12:59:39.601377Z" + "iopub.execute_input": "2024-02-13T13:06:12.538866Z", + "iopub.status.busy": "2024-02-13T13:06:12.538483Z", + "iopub.status.idle": "2024-02-13T13:06:12.900369Z", + "shell.execute_reply": "2024-02-13T13:06:12.899768Z" } }, "outputs": [], @@ -107,10 +107,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.604653Z", - "iopub.status.busy": "2024-02-13T12:59:39.604209Z", - "iopub.status.idle": "2024-02-13T12:59:39.630200Z", - "shell.execute_reply": "2024-02-13T12:59:39.629622Z" + "iopub.execute_input": "2024-02-13T13:06:12.903062Z", + "iopub.status.busy": "2024-02-13T13:06:12.902655Z", + "iopub.status.idle": "2024-02-13T13:06:12.935543Z", + "shell.execute_reply": "2024-02-13T13:06:12.934989Z" } }, "outputs": [], @@ -155,10 +155,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.633151Z", - "iopub.status.busy": "2024-02-13T12:59:39.632852Z", - "iopub.status.idle": "2024-02-13T12:59:39.641090Z", - "shell.execute_reply": "2024-02-13T12:59:39.640585Z" + "iopub.execute_input": "2024-02-13T13:06:12.938779Z", + "iopub.status.busy": "2024-02-13T13:06:12.938535Z", + "iopub.status.idle": "2024-02-13T13:06:12.959641Z", + "shell.execute_reply": "2024-02-13T13:06:12.959085Z" } }, "outputs": [], @@ -198,10 +198,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.643888Z", - "iopub.status.busy": "2024-02-13T12:59:39.643543Z", - "iopub.status.idle": "2024-02-13T12:59:39.648516Z", - "shell.execute_reply": "2024-02-13T12:59:39.648027Z" + "iopub.execute_input": "2024-02-13T13:06:12.964552Z", + "iopub.status.busy": "2024-02-13T13:06:12.963150Z", + "iopub.status.idle": "2024-02-13T13:06:12.990593Z", + "shell.execute_reply": "2024-02-13T13:06:12.990055Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 490638b7f..fcd1319e7 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": "2024-02-13T12:59:41.201137Z", - "iopub.status.busy": "2024-02-13T12:59:41.200669Z", - "iopub.status.idle": "2024-02-13T12:59:41.733608Z", - "shell.execute_reply": "2024-02-13T12:59:41.733039Z" + "iopub.execute_input": "2024-02-13T13:06:14.547411Z", + "iopub.status.busy": "2024-02-13T13:06:14.547243Z", + "iopub.status.idle": "2024-02-13T13:06:15.171512Z", + "shell.execute_reply": "2024-02-13T13:06:15.170978Z" } }, "outputs": [ @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.736917Z", - "iopub.status.busy": "2024-02-13T12:59:41.736495Z", - "iopub.status.idle": "2024-02-13T12:59:41.741155Z", - "shell.execute_reply": "2024-02-13T12:59:41.740761Z" + "iopub.execute_input": "2024-02-13T13:06:15.175617Z", + "iopub.status.busy": "2024-02-13T13:06:15.174645Z", + "iopub.status.idle": "2024-02-13T13:06:15.180690Z", + "shell.execute_reply": "2024-02-13T13:06:15.180306Z" } }, "outputs": [ @@ -214,10 +214,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.743747Z", - "iopub.status.busy": "2024-02-13T12:59:41.743544Z", - "iopub.status.idle": "2024-02-13T12:59:41.749136Z", - "shell.execute_reply": "2024-02-13T12:59:41.748675Z" + "iopub.execute_input": "2024-02-13T13:06:15.182889Z", + "iopub.status.busy": "2024-02-13T13:06:15.182569Z", + "iopub.status.idle": "2024-02-13T13:06:15.186453Z", + "shell.execute_reply": "2024-02-13T13:06:15.186028Z" } }, "outputs": [], @@ -272,10 +272,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.751764Z", - "iopub.status.busy": "2024-02-13T12:59:41.751451Z", - "iopub.status.idle": "2024-02-13T12:59:41.754891Z", - "shell.execute_reply": "2024-02-13T12:59:41.754418Z" + "iopub.execute_input": "2024-02-13T13:06:15.188545Z", + "iopub.status.busy": "2024-02-13T13:06:15.188226Z", + "iopub.status.idle": "2024-02-13T13:06:15.191589Z", + "shell.execute_reply": "2024-02-13T13:06:15.191158Z" } }, "outputs": [], @@ -312,10 +312,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.757474Z", - "iopub.status.busy": "2024-02-13T12:59:41.756983Z", - "iopub.status.idle": "2024-02-13T12:59:41.811600Z", - "shell.execute_reply": "2024-02-13T12:59:41.811054Z" + "iopub.execute_input": "2024-02-13T13:06:15.193798Z", + "iopub.status.busy": "2024-02-13T13:06:15.193471Z", + "iopub.status.idle": "2024-02-13T13:06:15.199163Z", + "shell.execute_reply": "2024-02-13T13:06:15.198697Z" } }, "outputs": [ @@ -323,7 +323,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -77.44562676439627\n" + "Hartree Fock energy: -77.4456267643962\n" ] } ], @@ -351,10 +351,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.814198Z", - "iopub.status.busy": "2024-02-13T12:59:41.814003Z", - "iopub.status.idle": "2024-02-13T12:59:42.385987Z", - "shell.execute_reply": "2024-02-13T12:59:42.385450Z" + "iopub.execute_input": "2024-02-13T13:06:15.201795Z", + "iopub.status.busy": "2024-02-13T13:06:15.201385Z", + "iopub.status.idle": "2024-02-13T13:06:15.767022Z", + "shell.execute_reply": "2024-02-13T13:06:15.766522Z" } }, "outputs": [ @@ -362,7 +362,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9315062301398566\n" + "Fidelity of evolved state w.r.t. initial state: 0.9315062301401625\n" ] } ], @@ -393,10 +393,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.389464Z", - "iopub.status.busy": "2024-02-13T12:59:42.388543Z", - "iopub.status.idle": "2024-02-13T12:59:42.401608Z", - "shell.execute_reply": "2024-02-13T12:59:42.401188Z" + "iopub.execute_input": "2024-02-13T13:06:15.769672Z", + "iopub.status.busy": "2024-02-13T13:06:15.769282Z", + "iopub.status.idle": "2024-02-13T13:06:15.785177Z", + "shell.execute_reply": "2024-02-13T13:06:15.784667Z" } }, "outputs": [ @@ -404,7 +404,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9928527668212291\n" + "Fidelity of Trotter-evolved state with exact state: 0.9928527668215116\n" ] } ], @@ -434,10 +434,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.404105Z", - "iopub.status.busy": "2024-02-13T12:59:42.403792Z", - "iopub.status.idle": "2024-02-13T12:59:42.521682Z", - "shell.execute_reply": "2024-02-13T12:59:42.521154Z" + "iopub.execute_input": "2024-02-13T13:06:15.787669Z", + "iopub.status.busy": "2024-02-13T13:06:15.787298Z", + "iopub.status.idle": "2024-02-13T13:06:15.932215Z", + "shell.execute_reply": "2024-02-13T13:06:15.931716Z" } }, "outputs": [ @@ -445,7 +445,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851285765\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851288621\n" ] } ], @@ -477,10 +477,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.525638Z", - "iopub.status.busy": "2024-02-13T12:59:42.524726Z", - "iopub.status.idle": "2024-02-13T12:59:42.600737Z", - "shell.execute_reply": "2024-02-13T12:59:42.600236Z" + "iopub.execute_input": "2024-02-13T13:06:15.936000Z", + "iopub.status.busy": "2024-02-13T13:06:15.935686Z", + "iopub.status.idle": "2024-02-13T13:06:15.997159Z", + "shell.execute_reply": "2024-02-13T13:06:15.996631Z" } }, "outputs": [ @@ -488,7 +488,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851285765\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851288621\n" ] } ], @@ -519,10 +519,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.604475Z", - "iopub.status.busy": "2024-02-13T12:59:42.603571Z", - "iopub.status.idle": "2024-02-13T12:59:42.666484Z", - "shell.execute_reply": "2024-02-13T12:59:42.666001Z" + "iopub.execute_input": "2024-02-13T13:06:15.999887Z", + "iopub.status.busy": "2024-02-13T13:06:15.999510Z", + "iopub.status.idle": "2024-02-13T13:06:16.037057Z", + "shell.execute_reply": "2024-02-13T13:06:16.036519Z" } }, "outputs": [ @@ -530,7 +530,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999913261306678\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999913261309411\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index 8b94da9c5..7b3400b0d 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": "2024-02-13T12:59:44.355044Z", - "iopub.status.busy": "2024-02-13T12:59:44.354869Z", - "iopub.status.idle": "2024-02-13T12:59:44.942829Z", - "shell.execute_reply": "2024-02-13T12:59:44.942312Z" + "iopub.execute_input": "2024-02-13T13:06:17.713684Z", + "iopub.status.busy": "2024-02-13T13:06:17.713270Z", + "iopub.status.idle": "2024-02-13T13:06:18.305916Z", + "shell.execute_reply": "2024-02-13T13:06:18.305415Z" } }, "outputs": [ @@ -105,10 +105,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:44.945814Z", - "iopub.status.busy": "2024-02-13T12:59:44.945415Z", - "iopub.status.idle": "2024-02-13T12:59:45.662443Z", - "shell.execute_reply": "2024-02-13T12:59:45.661930Z" + "iopub.execute_input": "2024-02-13T13:06:18.309853Z", + "iopub.status.busy": "2024-02-13T13:06:18.308868Z", + "iopub.status.idle": "2024-02-13T13:06:18.734077Z", + "shell.execute_reply": "2024-02-13T13:06:18.733571Z" } }, "outputs": [ @@ -116,14 +116,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -77.49387212754465 E_corr = -0.0482453631485158\n" + "E(CCSD) = -77.49387212754471 E_corr = -0.04824536314851376\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialization: -77.46975600021705\n" + "Energy at initialization: -77.46975600021678\n" ] } ], @@ -168,10 +168,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:45.665999Z", - "iopub.status.busy": "2024-02-13T12:59:45.665595Z", - "iopub.status.idle": "2024-02-13T13:00:17.469608Z", - "shell.execute_reply": "2024-02-13T13:00:17.469089Z" + "iopub.execute_input": "2024-02-13T13:06:18.738515Z", + "iopub.status.busy": "2024-02-13T13:06:18.737503Z", + "iopub.status.idle": "2024-02-13T13:06:48.428558Z", + "shell.execute_reply": "2024-02-13T13:06:48.427999Z" } }, "outputs": [ @@ -183,10 +183,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.50959695105948\n", - " x: [-1.502e-01 1.897e-01 ... 3.208e-01 5.938e-01]\n", + " fun: -77.5096390766593\n", + " x: [-1.486e-01 1.913e-01 ... 6.601e-03 -1.987e+00]\n", " nit: 5\n", - " jac: [-1.087e-03 -1.026e-03 ... 3.055e-04 -3.624e-04]\n", + " jac: [-1.194e-03 -1.084e-03 ... -5.343e-04 -2.842e-04]\n", " nfev: 584\n", " njev: 8\n", " hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n" @@ -241,10 +241,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:00:17.472557Z", - "iopub.status.busy": "2024-02-13T13:00:17.472239Z", - "iopub.status.idle": "2024-02-13T13:00:45.006440Z", - "shell.execute_reply": "2024-02-13T13:00:45.005847Z" + "iopub.execute_input": "2024-02-13T13:06:48.431572Z", + "iopub.status.busy": "2024-02-13T13:06:48.431155Z", + "iopub.status.idle": "2024-02-13T13:07:02.199182Z", + "shell.execute_reply": "2024-02-13T13:07:02.198637Z" } }, "outputs": [ @@ -256,10 +256,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.4574091704306\n", - " x: [-4.099e-01 8.265e-02 ... 3.403e-01 6.529e-01]\n", + " fun: -77.45740004895607\n", + " x: [-4.128e-01 8.262e-02 ... -3.240e-02 -1.938e+00]\n", " nit: 5\n", - " jac: [ 1.859e-03 -9.948e-06 ... -1.890e-04 -1.222e-04]\n", + " jac: [ 7.034e-04 -2.132e-05 ... 4.832e-05 -2.487e-04]\n", " nfev: 423\n", " njev: 9\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" @@ -309,10 +309,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:00:45.009591Z", - "iopub.status.busy": "2024-02-13T13:00:45.009335Z", - "iopub.status.idle": "2024-02-13T13:01:03.500329Z", - "shell.execute_reply": "2024-02-13T13:01:03.499744Z" + "iopub.execute_input": "2024-02-13T13:07:02.203150Z", + "iopub.status.busy": "2024-02-13T13:07:02.202175Z", + "iopub.status.idle": "2024-02-13T13:07:18.577473Z", + "shell.execute_reply": "2024-02-13T13:07:18.576902Z" } }, "outputs": [ @@ -323,34 +323,34 @@ "Number of parameters: 46\n", " message: Stop: Total number of iterations reached limit.\n", " success: False\n", - " fun: -77.47182610294765\n", - " x: [-6.506e-01 3.074e-03 ... 4.197e-01 9.276e-01]\n", + " fun: -77.46966712846668\n", + " x: [-5.610e-01 -5.406e-03 ... -1.491e-01 -1.730e+00]\n", " nit: 5\n", - " jac: [ 5.077e-03 -6.960e-04 ... -5.325e-04 -4.823e-03]\n", - " nfev: 814\n", + " jac: [ 5.450e-03 -8.891e-04 ... 2.716e-04 -3.734e-03]\n", + " nfev: 739\n", " njev: 5\n", - " nlinop: 584\n", + " nlinop: 509\n", "\n", "Iteration 1\n", - " Energy: -77.45723564085937\n", - " Norm of gradient: 0.01006824498896873\n", - " Regularization hyperparameter: 0.026912976015549067\n", - " Variation hyperparameter: 0.9826421542008552\n", + " Energy: -77.45711405010151\n", + " Norm of gradient: 0.011981190043878515\n", + " Regularization hyperparameter: 0.025995740229241168\n", + " Variation hyperparameter: 0.8046952583567395\n", "Iteration 2\n", - " Energy: -77.4581216930207\n", - " Norm of gradient: 0.00763330699926692\n", - " Regularization hyperparameter: 0.0005932531566250592\n", - " Variation hyperparameter: 0.9835690132609403\n", + " Energy: -77.45819873443234\n", + " Norm of gradient: 0.00813522521971025\n", + " Regularization hyperparameter: 0.00043244923014357255\n", + " Variation hyperparameter: 0.8067683963495124\n", "Iteration 3\n", - " Energy: -77.45815041161042\n", - " Norm of gradient: 0.007421091544726094\n", - " Regularization hyperparameter: 0.9518753998482729\n", - " Variation hyperparameter: 0.9835847922097266\n", + " Energy: -77.45822525997811\n", + " Norm of gradient: 0.007963819887741287\n", + " Regularization hyperparameter: 1.0419385415954106\n", + " Variation hyperparameter: 0.8039118493688805\n", "Iteration 4\n", - " Energy: -77.46257719490553\n", - " Norm of gradient: 0.023667471305006304\n", - " Regularization hyperparameter: 0.0029004558715029216\n", - " Variation hyperparameter: 0.969693109296468\n" + " Energy: -77.46284029614388\n", + " Norm of gradient: 0.02322075490484005\n", + " Regularization hyperparameter: 0.003722957031534505\n", + " Variation hyperparameter: 0.9120201153511656\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb index 07a25cdf5..bb36cd8fa 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": "2024-02-13T13:01:05.148831Z", - "iopub.status.busy": "2024-02-13T13:01:05.148359Z", - "iopub.status.idle": "2024-02-13T13:01:05.678201Z", - "shell.execute_reply": "2024-02-13T13:01:05.677638Z" + "iopub.execute_input": "2024-02-13T13:07:20.015692Z", + "iopub.status.busy": "2024-02-13T13:07:20.015143Z", + "iopub.status.idle": "2024-02-13T13:07:20.606215Z", + "shell.execute_reply": "2024-02-13T13:07:20.605678Z" } }, "outputs": [ @@ -77,10 +77,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:05.683105Z", - "iopub.status.busy": "2024-02-13T13:01:05.681640Z", - "iopub.status.idle": "2024-02-13T13:01:05.785413Z", - "shell.execute_reply": "2024-02-13T13:01:05.784842Z" + "iopub.execute_input": "2024-02-13T13:07:20.610232Z", + "iopub.status.busy": "2024-02-13T13:07:20.609243Z", + "iopub.status.idle": "2024-02-13T13:07:20.625279Z", + "shell.execute_reply": "2024-02-13T13:07:20.624766Z" } }, "outputs": [ @@ -126,10 +126,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:05.789253Z", - "iopub.status.busy": "2024-02-13T13:01:05.788348Z", - "iopub.status.idle": "2024-02-13T13:01:06.717161Z", - "shell.execute_reply": "2024-02-13T13:01:06.716626Z" + "iopub.execute_input": "2024-02-13T13:07:20.628797Z", + "iopub.status.busy": "2024-02-13T13:07:20.627922Z", + "iopub.status.idle": "2024-02-13T13:07:21.551000Z", + "shell.execute_reply": "2024-02-13T13:07:21.550480Z" } }, "outputs": [ @@ -141,10 +141,10 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -75.68085118238787\n", + " fun: -75.68085168152658\n", " x: [ 2.996e+00 -7.549e-01 ... 2.650e+00 8.012e-01]\n", " nit: 6\n", - " jac: [ 1.758e-03 9.106e-03 ... -1.192e-02 9.621e-04]\n", + " jac: [ 1.762e-03 9.116e-03 ... -1.192e-02 9.649e-04]\n", " nfev: 112\n", " njev: 7\n", " hess_inv: <15x15 LbfgsInvHessProduct with dtype=float64>\n" diff --git a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb index 7309b91f9..db29fce4b 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": "2024-02-13T13:01:07.959701Z", - "iopub.status.busy": "2024-02-13T13:01:07.959531Z", - "iopub.status.idle": "2024-02-13T13:01:08.307084Z", - "shell.execute_reply": "2024-02-13T13:01:08.306542Z" + "iopub.execute_input": "2024-02-13T13:07:22.890651Z", + "iopub.status.busy": "2024-02-13T13:07:22.890475Z", + "iopub.status.idle": "2024-02-13T13:07:23.237590Z", + "shell.execute_reply": "2024-02-13T13:07:23.237039Z" } }, "outputs": [ @@ -41,8 +41,8 @@ "text/plain": [ "FermionOperator({\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_a(0), des_a(3)): 0.5\n", + " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_a(3), des_a(0)): -0.25\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.309662Z", - "iopub.status.busy": "2024-02-13T13:01:08.309157Z", - "iopub.status.idle": "2024-02-13T13:01:08.313054Z", - "shell.execute_reply": "2024-02-13T13:01:08.312516Z" + "iopub.execute_input": "2024-02-13T13:07:23.240014Z", + "iopub.status.busy": "2024-02-13T13:07:23.239608Z", + "iopub.status.idle": "2024-02-13T13:07:23.243382Z", + "shell.execute_reply": "2024-02-13T13:07:23.242838Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.315314Z", - "iopub.status.busy": "2024-02-13T13:01:08.315001Z", - "iopub.status.idle": "2024-02-13T13:01:08.319268Z", - "shell.execute_reply": "2024-02-13T13:01:08.318826Z" + "iopub.execute_input": "2024-02-13T13:07:23.245772Z", + "iopub.status.busy": "2024-02-13T13:07:23.245277Z", + "iopub.status.idle": "2024-02-13T13:07:23.249589Z", + "shell.execute_reply": "2024-02-13T13:07:23.249170Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_a(3), des_b(3)): 0.0625,\n", " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", " (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_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\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(3), des_a(0)): -0.5,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (des_a(3), des_b(3)): 0.0625\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.321237Z", - "iopub.status.busy": "2024-02-13T13:01:08.321061Z", - "iopub.status.idle": "2024-02-13T13:01:08.324776Z", - "shell.execute_reply": "2024-02-13T13:01:08.324350Z" + "iopub.execute_input": "2024-02-13T13:07:23.251531Z", + "iopub.status.busy": "2024-02-13T13:07:23.251359Z", + "iopub.status.idle": "2024-02-13T13:07:23.255054Z", + "shell.execute_reply": "2024-02-13T13:07:23.254618Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_a(3), des_b(3)): 0-1.25j,\n", " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", " (cre_b(2)): -5,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\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(3), des_a(0)): 0+3j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (des_a(3), des_b(3)): 0-1.25j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.326969Z", - "iopub.status.busy": "2024-02-13T13:01:08.326649Z", - "iopub.status.idle": "2024-02-13T13:01:08.330112Z", - "shell.execute_reply": "2024-02-13T13:01:08.329587Z" + "iopub.execute_input": "2024-02-13T13:07:23.257034Z", + "iopub.status.busy": "2024-02-13T13:07:23.256848Z", + "iopub.status.idle": "2024-02-13T13:07:23.260340Z", + "shell.execute_reply": "2024-02-13T13:07:23.259890Z" } }, "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), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", " (cre_b(2)): -5,\n", - " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\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", + " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_a(0), des_a(3)): 0-6j\n", + " (cre_b(2), cre_a(0), des_a(3)): 2\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.332259Z", - "iopub.status.busy": "2024-02-13T13:01:08.331945Z", - "iopub.status.idle": "2024-02-13T13:01:08.335223Z", - "shell.execute_reply": "2024-02-13T13:01:08.334663Z" + "iopub.execute_input": "2024-02-13T13:07:23.262291Z", + "iopub.status.busy": "2024-02-13T13:07:23.262127Z", + "iopub.status.idle": "2024-02-13T13:07:23.265299Z", + "shell.execute_reply": "2024-02-13T13:07:23.264847Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.337464Z", - "iopub.status.busy": "2024-02-13T13:01:08.337137Z", - "iopub.status.idle": "2024-02-13T13:01:08.341024Z", - "shell.execute_reply": "2024-02-13T13:01:08.340507Z" + "iopub.execute_input": "2024-02-13T13:07:23.267295Z", + "iopub.status.busy": "2024-02-13T13:07:23.266978Z", + "iopub.status.idle": "2024-02-13T13:07:23.271188Z", + "shell.execute_reply": "2024-02-13T13:07:23.270732Z" } }, "outputs": [ @@ -340,10 +340,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.343136Z", - "iopub.status.busy": "2024-02-13T13:01:08.342805Z", - "iopub.status.idle": "2024-02-13T13:01:08.348812Z", - "shell.execute_reply": "2024-02-13T13:01:08.348360Z" + "iopub.execute_input": "2024-02-13T13:07:23.273348Z", + "iopub.status.busy": "2024-02-13T13:07:23.273029Z", + "iopub.status.idle": "2024-02-13T13:07:23.279354Z", + "shell.execute_reply": "2024-02-13T13:07:23.278805Z" } }, "outputs": [ @@ -352,7 +352,7 @@ "text/plain": [ "array([ 0. +0.j , 0. +0.j ,\n", " 0. +0.j , 0. +0.j ,\n", - " -0.07246671-0.11257741j, 0. +0.j ,\n", + " -0.16659109+0.10685116j, 0. +0.j ,\n", " 0. +0.j , 0. +0.j ,\n", " 0. +0.j ])" ] @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.350900Z", - "iopub.status.busy": "2024-02-13T13:01:08.350577Z", - "iopub.status.idle": "2024-02-13T13:01:08.360836Z", - "shell.execute_reply": "2024-02-13T13:01:08.360264Z" + "iopub.execute_input": "2024-02-13T13:07:23.281295Z", + "iopub.status.busy": "2024-02-13T13:07:23.281127Z", + "iopub.status.idle": "2024-02-13T13:07:23.291328Z", + "shell.execute_reply": "2024-02-13T13:07:23.290882Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index 53634cabba6a6c14f44626747fa4f53cf71be232..f6692f079dff2d3cd8a304387b6ebfbe32f6a0e0 100644 GIT binary patch delta 526 zcmeC`Vs7bTW@%uZ`g0=-V>!FAO+itr9oOWCC8Cq#$^|FSSK{EyV2_=WVb_BxB{;dU 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method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_scf() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_scf"]], "from_t_amplitudes() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.from_t_amplitudes"]], "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"]], "hf_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.hf_energy"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "init_cache() (in module ffsim)": [[0, "ffsim.init_cache"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "mo_coeff (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_coeff"]], "mo_occ (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_occ"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.optimize"], [4, "module-ffsim.random"], [5, "module-ffsim.testing"]], "mp2_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_energy"]], "mp2_t2 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_t2"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "n_params() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.n_params"]], "n_params() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.n_params"]], "n_reps (ffsim.realucjoperator property)": [[0, "ffsim.RealUCJOperator.n_reps"]], "n_reps (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.n_reps"]], "nelec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.nelec"]], "norb (ffsim.doublefactorizedhamiltonian property)": [[0, 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(ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.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.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.orbital_rotations"]], "orbital_rotations (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "rdm() (in module ffsim)": [[0, "ffsim.rdm"]], "rotated() (ffsim.molecularhamiltonian method)": [[0, "ffsim.MolecularHamiltonian.rotated"]], "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_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "spin (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.spin"]], "symmetry (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.symmetry"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.hopgateansatzoperator method)": [[0, "ffsim.HopGateAnsatzOperator.to_parameters"]], "to_parameters() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_parameters"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_t_amplitudes"]], "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_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_integrals"]], "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"]], "match_global_phase() (in module ffsim.linalg)": [[2, "ffsim.linalg.match_global_phase"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "ffsim.optimize": [[3, "module-ffsim.optimize"]], "minimize_linear_method() (in module ffsim.optimize)": [[3, "ffsim.optimize.minimize_linear_method"]], "ffsim.random": [[4, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[4, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[4, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[4, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[4, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[4, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[4, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[4, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor() (in module ffsim.random)": [[4, "ffsim.random.random_two_body_tensor"]], "random_unitary() (in module ffsim.random)": [[4, "ffsim.random.random_unitary"]], "assert_allclose_up_to_global_phase() (in module ffsim.testing)": [[5, "ffsim.testing.assert_allclose_up_to_global_phase"]], "ffsim.testing": [[5, "module-ffsim.testing"]], "random_nelec() (in module ffsim.testing)": [[5, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[5, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api/ffsim", "api/ffsim.contract", "api/ffsim.linalg", "api/ffsim.optimize", "api/ffsim.random", "api/ffsim.testing", "api/index", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/05-entanglement-forging", "tutorials/06-fermion-operator", "tutorials/index"], "filenames": ["api/ffsim.rst", "api/ffsim.contract.rst", "api/ffsim.linalg.rst", "api/ffsim.optimize.rst", "api/ffsim.random.rst", "api/ffsim.testing.rst", "api/index.md", "index.md", "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", "tutorials/index.md"], "titles": ["ffsim", "ffsim.contract", "ffsim.linalg", "ffsim.optimize", "ffsim.random", "ffsim.testing", "API Reference", "ffsim", "Introduction to ffsim", "Orbital rotations and quadratic Hamiltonians", "Diagonal Coulomb operators and double-factorized Trotter simulation", "The local unitary cluster Jastrow (LUCJ) ansatz", "Entanglement forging", "The FermionOperator class", "Tutorials"], "terms": {"i": [0, 1, 2, 3, 4, 5, 8, 9, 10, 11, 12, 13], "softwar": [0, 7, 8], "librari": [0, 7, 8], "fast": 0, "simul": [0, 7, 8, 9, 11, 12, 14], "fermion": [0, 7, 8, 9, 11, 13], "quantum": [0, 7, 8, 10, 11], "circuit": [0, 7, 8], "class": [0, 4, 11, 14], "doublefactorizedhamiltonian": [0, 6, 10], "one_body_tensor": [0, 6, 9, 10], "diag_coulomb_mat": [0, 6, 10], "orbital_rot": [0, 1, 6, 8, 9, 10], "constant": [0, 6, 10, 11], "0": [0, 3, 5, 9, 10, 11, 12, 13], "z_represent": [0, 1, 6], "fals": [0, 1, 2, 11, 12, 13], "sourc": [0, 1, 2, 3, 4, 5], "base": [0, 2], "object": [0, 2, 3, 11, 13], "A": [0, 1, 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"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_on_site_num_num_interaction() (in module ffsim)": [[0, "ffsim.apply_on_site_num_num_interaction"]], "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"]], "atom (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.atom"]], "basis (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.basis"]], "ccsd_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_energy"]], "ccsd_t1 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_t1"]], "ccsd_t2 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_t2"]], "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"]], "constant (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.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.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_alpha (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.diag_coulomb_mats_alpha_beta"]], "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"]], "fci_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.fci_energy"]], "fci_vec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.fci_vec"]], "fermion_operator() (in module ffsim)": [[0, "ffsim.fermion_operator"]], "ffsim": [[0, "module-ffsim"]], "final_orbital_rotation (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.final_orbital_rotation"]], "final_orbital_rotation (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.final_orbital_rotation"]], "from_mole() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_mole"]], "from_molecular_hamiltonian() (ffsim.doublefactorizedhamiltonian static method)": [[0, "ffsim.DoubleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_molecular_hamiltonian() (ffsim.singlefactorizedhamiltonian static method)": [[0, "ffsim.SingleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_parameters() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.from_parameters"]], "from_parameters() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_scf() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_scf"]], "from_t_amplitudes() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.from_t_amplitudes"]], "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"]], "hf_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.hf_energy"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "init_cache() (in module ffsim)": [[0, "ffsim.init_cache"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "mo_coeff (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_coeff"]], "mo_occ (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_occ"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.optimize"], [4, "module-ffsim.random"], [5, "module-ffsim.testing"]], "mp2_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_energy"]], "mp2_t2 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_t2"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "n_params() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.n_params"]], "n_params() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.n_params"]], "n_reps (ffsim.realucjoperator property)": [[0, "ffsim.RealUCJOperator.n_reps"]], "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.realucjoperator property)": [[0, "ffsim.RealUCJOperator.norb"]], "norb (ffsim.singlefactorizedhamiltonian property)": [[0, "ffsim.SingleFactorizedHamiltonian.norb"]], "norb (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.norb"]], "normal_ordered() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.normal_ordered"]], "number_operator() (in module ffsim)": [[0, "ffsim.number_operator"]], "one_body_squares (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.one_body_squares"]], "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_body_tensor (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.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.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.orbital_rotations"]], "orbital_rotations (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "rdm() (in module ffsim)": [[0, "ffsim.rdm"]], "rotated() (ffsim.molecularhamiltonian method)": [[0, "ffsim.MolecularHamiltonian.rotated"]], "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_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "spin (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.spin"]], "symmetry (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.symmetry"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.hopgateansatzoperator method)": [[0, "ffsim.HopGateAnsatzOperator.to_parameters"]], "to_parameters() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_parameters"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_t_amplitudes"]], "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_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_integrals"]], "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"]], "match_global_phase() (in module ffsim.linalg)": [[2, "ffsim.linalg.match_global_phase"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "ffsim.optimize": [[3, "module-ffsim.optimize"]], "minimize_linear_method() (in module ffsim.optimize)": [[3, "ffsim.optimize.minimize_linear_method"]], "ffsim.random": [[4, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[4, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[4, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[4, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[4, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[4, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[4, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[4, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor() (in module ffsim.random)": [[4, "ffsim.random.random_two_body_tensor"]], "random_unitary() (in module ffsim.random)": [[4, "ffsim.random.random_unitary"]], "assert_allclose_up_to_global_phase() (in module ffsim.testing)": [[5, "ffsim.testing.assert_allclose_up_to_global_phase"]], "ffsim.testing": [[5, "module-ffsim.testing"]], "random_nelec() (in module ffsim.testing)": [[5, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[5, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index 191fbea73..0d06140ce 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.480173Z", - "iopub.status.busy": "2024-02-13T12:59:37.479684Z", - "iopub.status.idle": "2024-02-13T12:59:37.821267Z", - "shell.execute_reply": "2024-02-13T12:59:37.820680Z" + "iopub.execute_input": "2024-02-13T13:06:10.771442Z", + "iopub.status.busy": "2024-02-13T13:06:10.771270Z", + "iopub.status.idle": "2024-02-13T13:06:11.114949Z", + "shell.execute_reply": "2024-02-13T13:06:11.114352Z" } }, "outputs": [], @@ -70,10 +70,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.824460Z", - "iopub.status.busy": "2024-02-13T12:59:37.823945Z", - "iopub.status.idle": "2024-02-13T12:59:37.828309Z", - "shell.execute_reply": "2024-02-13T12:59:37.827794Z" + "iopub.execute_input": "2024-02-13T13:06:11.117879Z", + "iopub.status.busy": "2024-02-13T13:06:11.117469Z", + "iopub.status.idle": "2024-02-13T13:06:11.121943Z", + "shell.execute_reply": "2024-02-13T13:06:11.121383Z" } }, "outputs": [ @@ -112,10 +112,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.862523Z", - "iopub.status.busy": "2024-02-13T12:59:37.862108Z", - "iopub.status.idle": "2024-02-13T12:59:37.864932Z", - "shell.execute_reply": "2024-02-13T12:59:37.864393Z" + "iopub.execute_input": "2024-02-13T13:06:11.155646Z", + "iopub.status.busy": "2024-02-13T13:06:11.155446Z", + "iopub.status.idle": "2024-02-13T13:06:11.158278Z", + "shell.execute_reply": "2024-02-13T13:06:11.157807Z" } }, "outputs": [], @@ -135,10 +135,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:37.867085Z", - "iopub.status.busy": "2024-02-13T12:59:37.866896Z", - "iopub.status.idle": "2024-02-13T12:59:37.872988Z", - "shell.execute_reply": "2024-02-13T12:59:37.872511Z" + "iopub.execute_input": "2024-02-13T13:06:11.160401Z", + "iopub.status.busy": "2024-02-13T13:06:11.160081Z", + "iopub.status.idle": "2024-02-13T13:06:11.166188Z", + "shell.execute_reply": "2024-02-13T13:06:11.165652Z" } }, "outputs": [ diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 12bb19af4..c2c12f5da 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": "2024-02-13T12:59:39.258063Z", - "iopub.status.busy": "2024-02-13T12:59:39.257566Z", - "iopub.status.idle": "2024-02-13T12:59:39.601912Z", - "shell.execute_reply": "2024-02-13T12:59:39.601377Z" + "iopub.execute_input": "2024-02-13T13:06:12.538866Z", + "iopub.status.busy": "2024-02-13T13:06:12.538483Z", + "iopub.status.idle": "2024-02-13T13:06:12.900369Z", + "shell.execute_reply": "2024-02-13T13:06:12.899768Z" } }, "outputs": [], @@ -107,10 +107,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.604653Z", - "iopub.status.busy": "2024-02-13T12:59:39.604209Z", - "iopub.status.idle": "2024-02-13T12:59:39.630200Z", - "shell.execute_reply": "2024-02-13T12:59:39.629622Z" + "iopub.execute_input": "2024-02-13T13:06:12.903062Z", + "iopub.status.busy": "2024-02-13T13:06:12.902655Z", + "iopub.status.idle": "2024-02-13T13:06:12.935543Z", + "shell.execute_reply": "2024-02-13T13:06:12.934989Z" } }, "outputs": [], @@ -155,10 +155,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.633151Z", - "iopub.status.busy": "2024-02-13T12:59:39.632852Z", - "iopub.status.idle": "2024-02-13T12:59:39.641090Z", - "shell.execute_reply": "2024-02-13T12:59:39.640585Z" + "iopub.execute_input": "2024-02-13T13:06:12.938779Z", + "iopub.status.busy": "2024-02-13T13:06:12.938535Z", + "iopub.status.idle": "2024-02-13T13:06:12.959641Z", + "shell.execute_reply": "2024-02-13T13:06:12.959085Z" } }, "outputs": [], @@ -198,10 +198,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:39.643888Z", - "iopub.status.busy": "2024-02-13T12:59:39.643543Z", - "iopub.status.idle": "2024-02-13T12:59:39.648516Z", - "shell.execute_reply": "2024-02-13T12:59:39.648027Z" + "iopub.execute_input": "2024-02-13T13:06:12.964552Z", + "iopub.status.busy": "2024-02-13T13:06:12.963150Z", + "iopub.status.idle": "2024-02-13T13:06:12.990593Z", + "shell.execute_reply": "2024-02-13T13:06:12.990055Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index 020d7bf1d..98e02d62a 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -465,7 +465,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Hartree Fock energy: -77.44562676439627
+Hartree Fock energy: -77.4456267643962

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.

@@ -493,7 +493,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of evolved state w.r.t. initial state: 0.9315062301398566
+Fidelity of evolved state w.r.t. initial state: 0.9315062301401625

Now, let’s test our implementation.

@@ -520,7 +520,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9928527668212291
+Fidelity of Trotter-evolved state with exact state: 0.9928527668215116

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

@@ -547,7 +547,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999320851285765
+Fidelity of Trotter-evolved state with exact state: 0.9999320851288621

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.

@@ -576,7 +576,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999320851285765
+Fidelity of Trotter-evolved state with exact state: 0.9999320851288621

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

@@ -604,7 +604,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999913261306678
+Fidelity of Trotter-evolved state with exact state: 0.9999913261309411
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 490638b7f..fcd1319e7 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": "2024-02-13T12:59:41.201137Z", - "iopub.status.busy": "2024-02-13T12:59:41.200669Z", - "iopub.status.idle": "2024-02-13T12:59:41.733608Z", - "shell.execute_reply": "2024-02-13T12:59:41.733039Z" + "iopub.execute_input": "2024-02-13T13:06:14.547411Z", + "iopub.status.busy": "2024-02-13T13:06:14.547243Z", + "iopub.status.idle": "2024-02-13T13:06:15.171512Z", + "shell.execute_reply": "2024-02-13T13:06:15.170978Z" } }, "outputs": [ @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.736917Z", - "iopub.status.busy": "2024-02-13T12:59:41.736495Z", - "iopub.status.idle": "2024-02-13T12:59:41.741155Z", - "shell.execute_reply": "2024-02-13T12:59:41.740761Z" + "iopub.execute_input": "2024-02-13T13:06:15.175617Z", + "iopub.status.busy": "2024-02-13T13:06:15.174645Z", + "iopub.status.idle": "2024-02-13T13:06:15.180690Z", + "shell.execute_reply": "2024-02-13T13:06:15.180306Z" } }, "outputs": [ @@ -214,10 +214,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.743747Z", - "iopub.status.busy": "2024-02-13T12:59:41.743544Z", - "iopub.status.idle": "2024-02-13T12:59:41.749136Z", - "shell.execute_reply": "2024-02-13T12:59:41.748675Z" + "iopub.execute_input": "2024-02-13T13:06:15.182889Z", + "iopub.status.busy": "2024-02-13T13:06:15.182569Z", + "iopub.status.idle": "2024-02-13T13:06:15.186453Z", + "shell.execute_reply": "2024-02-13T13:06:15.186028Z" } }, "outputs": [], @@ -272,10 +272,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.751764Z", - "iopub.status.busy": "2024-02-13T12:59:41.751451Z", - "iopub.status.idle": "2024-02-13T12:59:41.754891Z", - "shell.execute_reply": "2024-02-13T12:59:41.754418Z" + "iopub.execute_input": "2024-02-13T13:06:15.188545Z", + "iopub.status.busy": "2024-02-13T13:06:15.188226Z", + "iopub.status.idle": "2024-02-13T13:06:15.191589Z", + "shell.execute_reply": "2024-02-13T13:06:15.191158Z" } }, "outputs": [], @@ -312,10 +312,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.757474Z", - "iopub.status.busy": "2024-02-13T12:59:41.756983Z", - "iopub.status.idle": "2024-02-13T12:59:41.811600Z", - "shell.execute_reply": "2024-02-13T12:59:41.811054Z" + "iopub.execute_input": "2024-02-13T13:06:15.193798Z", + "iopub.status.busy": "2024-02-13T13:06:15.193471Z", + "iopub.status.idle": "2024-02-13T13:06:15.199163Z", + "shell.execute_reply": "2024-02-13T13:06:15.198697Z" } }, "outputs": [ @@ -323,7 +323,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -77.44562676439627\n" + "Hartree Fock energy: -77.4456267643962\n" ] } ], @@ -351,10 +351,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:41.814198Z", - "iopub.status.busy": "2024-02-13T12:59:41.814003Z", - "iopub.status.idle": "2024-02-13T12:59:42.385987Z", - "shell.execute_reply": "2024-02-13T12:59:42.385450Z" + "iopub.execute_input": "2024-02-13T13:06:15.201795Z", + "iopub.status.busy": "2024-02-13T13:06:15.201385Z", + "iopub.status.idle": "2024-02-13T13:06:15.767022Z", + "shell.execute_reply": "2024-02-13T13:06:15.766522Z" } }, "outputs": [ @@ -362,7 +362,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9315062301398566\n" + "Fidelity of evolved state w.r.t. initial state: 0.9315062301401625\n" ] } ], @@ -393,10 +393,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.389464Z", - "iopub.status.busy": "2024-02-13T12:59:42.388543Z", - "iopub.status.idle": "2024-02-13T12:59:42.401608Z", - "shell.execute_reply": "2024-02-13T12:59:42.401188Z" + "iopub.execute_input": "2024-02-13T13:06:15.769672Z", + "iopub.status.busy": "2024-02-13T13:06:15.769282Z", + "iopub.status.idle": "2024-02-13T13:06:15.785177Z", + "shell.execute_reply": "2024-02-13T13:06:15.784667Z" } }, "outputs": [ @@ -404,7 +404,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9928527668212291\n" + "Fidelity of Trotter-evolved state with exact state: 0.9928527668215116\n" ] } ], @@ -434,10 +434,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.404105Z", - "iopub.status.busy": "2024-02-13T12:59:42.403792Z", - "iopub.status.idle": "2024-02-13T12:59:42.521682Z", - "shell.execute_reply": "2024-02-13T12:59:42.521154Z" + "iopub.execute_input": "2024-02-13T13:06:15.787669Z", + "iopub.status.busy": "2024-02-13T13:06:15.787298Z", + "iopub.status.idle": "2024-02-13T13:06:15.932215Z", + "shell.execute_reply": "2024-02-13T13:06:15.931716Z" } }, "outputs": [ @@ -445,7 +445,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851285765\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851288621\n" ] } ], @@ -477,10 +477,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.525638Z", - "iopub.status.busy": "2024-02-13T12:59:42.524726Z", - "iopub.status.idle": "2024-02-13T12:59:42.600737Z", - "shell.execute_reply": "2024-02-13T12:59:42.600236Z" + "iopub.execute_input": "2024-02-13T13:06:15.936000Z", + "iopub.status.busy": "2024-02-13T13:06:15.935686Z", + "iopub.status.idle": "2024-02-13T13:06:15.997159Z", + "shell.execute_reply": "2024-02-13T13:06:15.996631Z" } }, "outputs": [ @@ -488,7 +488,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851285765\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851288621\n" ] } ], @@ -519,10 +519,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T12:59:42.604475Z", - "iopub.status.busy": "2024-02-13T12:59:42.603571Z", - "iopub.status.idle": "2024-02-13T12:59:42.666484Z", - "shell.execute_reply": "2024-02-13T12:59:42.666001Z" + "iopub.execute_input": "2024-02-13T13:06:15.999887Z", + "iopub.status.busy": "2024-02-13T13:06:15.999510Z", + "iopub.status.idle": "2024-02-13T13:06:16.037057Z", + "shell.execute_reply": "2024-02-13T13:06:16.036519Z" } }, "outputs": [ @@ -530,7 +530,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999913261306678\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999913261309411\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 52465b26c..bdb4b329f 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -321,7 +321,7 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -77.49387212754465  E_corr = -0.0482453631485158
+E(CCSD) = -77.49387212754471  E_corr = -0.04824536314851376
@@ -329,7 +329,7 @@

The unitary cluster Jastrow (UCJ) ansatz 
-Energy at initialization: -77.46975600021705
+Energy at initialization: -77.46975600021678

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.)

@@ -368,10 +368,10 @@

The unitary cluster Jastrow (UCJ) ansatz\n" @@ -241,10 +241,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:00:17.472557Z", - "iopub.status.busy": "2024-02-13T13:00:17.472239Z", - "iopub.status.idle": "2024-02-13T13:00:45.006440Z", - "shell.execute_reply": "2024-02-13T13:00:45.005847Z" + "iopub.execute_input": "2024-02-13T13:06:48.431572Z", + "iopub.status.busy": "2024-02-13T13:06:48.431155Z", + "iopub.status.idle": "2024-02-13T13:07:02.199182Z", + "shell.execute_reply": "2024-02-13T13:07:02.198637Z" } }, "outputs": [ @@ -256,10 +256,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.4574091704306\n", - " x: [-4.099e-01 8.265e-02 ... 3.403e-01 6.529e-01]\n", + " fun: -77.45740004895607\n", + " x: [-4.128e-01 8.262e-02 ... -3.240e-02 -1.938e+00]\n", " nit: 5\n", - " jac: [ 1.859e-03 -9.948e-06 ... -1.890e-04 -1.222e-04]\n", + " jac: [ 7.034e-04 -2.132e-05 ... 4.832e-05 -2.487e-04]\n", " nfev: 423\n", " njev: 9\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" @@ -309,10 +309,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:00:45.009591Z", - "iopub.status.busy": "2024-02-13T13:00:45.009335Z", - "iopub.status.idle": "2024-02-13T13:01:03.500329Z", - "shell.execute_reply": "2024-02-13T13:01:03.499744Z" + "iopub.execute_input": "2024-02-13T13:07:02.203150Z", + "iopub.status.busy": "2024-02-13T13:07:02.202175Z", + "iopub.status.idle": "2024-02-13T13:07:18.577473Z", + "shell.execute_reply": "2024-02-13T13:07:18.576902Z" } }, "outputs": [ @@ -323,34 +323,34 @@ "Number of parameters: 46\n", " message: Stop: Total number of iterations reached limit.\n", " success: False\n", - " fun: -77.47182610294765\n", - " x: [-6.506e-01 3.074e-03 ... 4.197e-01 9.276e-01]\n", + " fun: -77.46966712846668\n", + " x: [-5.610e-01 -5.406e-03 ... -1.491e-01 -1.730e+00]\n", " nit: 5\n", - " jac: [ 5.077e-03 -6.960e-04 ... -5.325e-04 -4.823e-03]\n", - " nfev: 814\n", + " jac: [ 5.450e-03 -8.891e-04 ... 2.716e-04 -3.734e-03]\n", + " nfev: 739\n", " njev: 5\n", - " nlinop: 584\n", + " nlinop: 509\n", "\n", "Iteration 1\n", - " Energy: -77.45723564085937\n", - " Norm of gradient: 0.01006824498896873\n", - " Regularization hyperparameter: 0.026912976015549067\n", - " Variation hyperparameter: 0.9826421542008552\n", + " Energy: -77.45711405010151\n", + " Norm of gradient: 0.011981190043878515\n", + " Regularization hyperparameter: 0.025995740229241168\n", + " Variation hyperparameter: 0.8046952583567395\n", "Iteration 2\n", - " Energy: -77.4581216930207\n", - " Norm of gradient: 0.00763330699926692\n", - " Regularization hyperparameter: 0.0005932531566250592\n", - " Variation hyperparameter: 0.9835690132609403\n", + " Energy: -77.45819873443234\n", + " Norm of gradient: 0.00813522521971025\n", + " Regularization hyperparameter: 0.00043244923014357255\n", + " Variation hyperparameter: 0.8067683963495124\n", "Iteration 3\n", - " Energy: -77.45815041161042\n", - " Norm of gradient: 0.007421091544726094\n", - " Regularization hyperparameter: 0.9518753998482729\n", - " Variation hyperparameter: 0.9835847922097266\n", + " Energy: -77.45822525997811\n", + " Norm of gradient: 0.007963819887741287\n", + " Regularization hyperparameter: 1.0419385415954106\n", + " Variation hyperparameter: 0.8039118493688805\n", "Iteration 4\n", - " Energy: -77.46257719490553\n", - " Norm of gradient: 0.023667471305006304\n", - " Regularization hyperparameter: 0.0029004558715029216\n", - " Variation hyperparameter: 0.969693109296468\n" + " Energy: -77.46284029614388\n", + " Norm of gradient: 0.02322075490484005\n", + " Regularization hyperparameter: 0.003722957031534505\n", + " Variation hyperparameter: 0.9120201153511656\n" ] } ], diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index 9ea84071a..b3431a450 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -343,10 +343,10 @@

Entanglement forging\n" diff --git a/tutorials/06-fermion-operator.html b/tutorials/06-fermion-operator.html index 07923e2df..52250f468 100644 --- a/tutorials/06-fermion-operator.html +++ b/tutorials/06-fermion-operator.html @@ -249,8 +249,8 @@

The FermionOperator class
 FermionOperator({
     (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
+    (cre_a(0), des_a(3)): 0.5,
+    (cre_a(3), des_a(0)): -0.25
 })
@@ -269,7 +269,7 @@

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

@@ -297,17 +297,17 @@

The FermionOperator class 
 FermionOperator({
-    (des_a(3), des_b(3)): 0.0625,
     (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
+    (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(0), des_a(3)): 1,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
     (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_a(0), des_a(3), cre_b(2)): 0+0.5j,
-    (cre_a(3), des_a(0)): -0.5,
+    (cre_b(1), des_b(5), cre_a(4)): 2+2j,
     (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(3), des_a(0)): -0.5,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
+    (cre_a(0), des_a(3)): 1,
+    (des_a(3), des_b(3)): 0.0625
 })
@@ -332,17 +332,17 @@

The FermionOperator class 
 FermionOperator({
-    (des_a(3), des_b(3)): 0-1.25j,
     (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
+    (cre_a(0), des_a(3), cre_b(2)): 2,
     (cre_a(3), des_a(0), cre_b(2)): -1,
-    (cre_a(0), des_a(3)): 0-6j,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
     (cre_b(2)): -5,
     (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
-    (cre_a(0), des_a(3), cre_b(2)): 2,
-    (cre_a(3), des_a(0)): 0+3j,
+    (cre_b(1), des_b(5), cre_a(4)): 12-12j,
     (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(3), des_a(0)): 0+3j,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
+    (cre_a(0), des_a(3)): 0-6j,
+    (des_a(3), des_b(3)): 0-1.25j
 })
@@ -363,16 +363,16 @@

The FermionOperator class 
 FermionOperator({
-    (des_b(3), des_a(3)): 0+1.25j,
-    (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
-    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
-    (cre_b(2), cre_a(3), des_a(0)): -1,
     (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,
-    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
     (cre_b(2)): -5,
-    (cre_b(2), cre_a(0), des_a(3)): 2,
+    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
+    (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,
+    (des_b(3), des_a(3)): 0+1.25j,
+    (cre_a(0), des_a(3)): 0-6j,
+    (cre_b(2), cre_a(3), des_a(0)): -1,
     (cre_a(3), des_a(0)): 0+3j,
-    (cre_a(0), des_a(3)): 0-6j
+    (cre_b(2), cre_a(0), des_a(3)): 2
 })
@@ -443,7 +443,7 @@

The FermionOperator class
 array([ 0.        +0.j        ,  0.        +0.j        ,
         0.        +0.j        ,  0.        +0.j        ,
-       -0.07246671-0.11257741j,  0.        +0.j        ,
+       -0.16659109+0.10685116j,  0.        +0.j        ,
         0.        +0.j        ,  0.        +0.j        ,
         0.        +0.j        ])
diff --git a/tutorials/06-fermion-operator.ipynb b/tutorials/06-fermion-operator.ipynb index 7309b91f9..db29fce4b 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": "2024-02-13T13:01:07.959701Z", - "iopub.status.busy": "2024-02-13T13:01:07.959531Z", - "iopub.status.idle": "2024-02-13T13:01:08.307084Z", - "shell.execute_reply": "2024-02-13T13:01:08.306542Z" + "iopub.execute_input": "2024-02-13T13:07:22.890651Z", + "iopub.status.busy": "2024-02-13T13:07:22.890475Z", + "iopub.status.idle": "2024-02-13T13:07:23.237590Z", + "shell.execute_reply": "2024-02-13T13:07:23.237039Z" } }, "outputs": [ @@ -41,8 +41,8 @@ "text/plain": [ "FermionOperator({\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_a(0), des_a(3)): 0.5\n", + " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_a(3), des_a(0)): -0.25\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.309662Z", - "iopub.status.busy": "2024-02-13T13:01:08.309157Z", - "iopub.status.idle": "2024-02-13T13:01:08.313054Z", - "shell.execute_reply": "2024-02-13T13:01:08.312516Z" + "iopub.execute_input": "2024-02-13T13:07:23.240014Z", + "iopub.status.busy": "2024-02-13T13:07:23.239608Z", + "iopub.status.idle": "2024-02-13T13:07:23.243382Z", + "shell.execute_reply": "2024-02-13T13:07:23.242838Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.315314Z", - "iopub.status.busy": "2024-02-13T13:01:08.315001Z", - "iopub.status.idle": "2024-02-13T13:01:08.319268Z", - "shell.execute_reply": "2024-02-13T13:01:08.318826Z" + "iopub.execute_input": "2024-02-13T13:07:23.245772Z", + "iopub.status.busy": "2024-02-13T13:07:23.245277Z", + "iopub.status.idle": "2024-02-13T13:07:23.249589Z", + "shell.execute_reply": "2024-02-13T13:07:23.249170Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_a(3), des_b(3)): 0.0625,\n", " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", " (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_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\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(3), des_a(0)): -0.5,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (des_a(3), des_b(3)): 0.0625\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.321237Z", - "iopub.status.busy": "2024-02-13T13:01:08.321061Z", - "iopub.status.idle": "2024-02-13T13:01:08.324776Z", - "shell.execute_reply": "2024-02-13T13:01:08.324350Z" + "iopub.execute_input": "2024-02-13T13:07:23.251531Z", + "iopub.status.busy": "2024-02-13T13:07:23.251359Z", + "iopub.status.idle": "2024-02-13T13:07:23.255054Z", + "shell.execute_reply": "2024-02-13T13:07:23.254618Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (des_a(3), des_b(3)): 0-1.25j,\n", " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", " (cre_b(2)): -5,\n", " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\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(3), des_a(0)): 0+3j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (des_a(3), des_b(3)): 0-1.25j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.326969Z", - "iopub.status.busy": "2024-02-13T13:01:08.326649Z", - "iopub.status.idle": "2024-02-13T13:01:08.330112Z", - "shell.execute_reply": "2024-02-13T13:01:08.329587Z" + "iopub.execute_input": "2024-02-13T13:07:23.257034Z", + "iopub.status.busy": "2024-02-13T13:07:23.256848Z", + "iopub.status.idle": "2024-02-13T13:07:23.260340Z", + "shell.execute_reply": "2024-02-13T13:07:23.259890Z" } }, "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), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", " (cre_b(2)): -5,\n", - " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\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", + " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_a(0), des_a(3)): 0-6j\n", + " (cre_b(2), cre_a(0), des_a(3)): 2\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.332259Z", - "iopub.status.busy": "2024-02-13T13:01:08.331945Z", - "iopub.status.idle": "2024-02-13T13:01:08.335223Z", - "shell.execute_reply": "2024-02-13T13:01:08.334663Z" + "iopub.execute_input": "2024-02-13T13:07:23.262291Z", + "iopub.status.busy": "2024-02-13T13:07:23.262127Z", + "iopub.status.idle": "2024-02-13T13:07:23.265299Z", + "shell.execute_reply": "2024-02-13T13:07:23.264847Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.337464Z", - "iopub.status.busy": "2024-02-13T13:01:08.337137Z", - "iopub.status.idle": "2024-02-13T13:01:08.341024Z", - "shell.execute_reply": "2024-02-13T13:01:08.340507Z" + "iopub.execute_input": "2024-02-13T13:07:23.267295Z", + "iopub.status.busy": "2024-02-13T13:07:23.266978Z", + "iopub.status.idle": "2024-02-13T13:07:23.271188Z", + "shell.execute_reply": "2024-02-13T13:07:23.270732Z" } }, "outputs": [ @@ -340,10 +340,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.343136Z", - "iopub.status.busy": "2024-02-13T13:01:08.342805Z", - "iopub.status.idle": "2024-02-13T13:01:08.348812Z", - "shell.execute_reply": "2024-02-13T13:01:08.348360Z" + "iopub.execute_input": "2024-02-13T13:07:23.273348Z", + "iopub.status.busy": "2024-02-13T13:07:23.273029Z", + "iopub.status.idle": "2024-02-13T13:07:23.279354Z", + "shell.execute_reply": "2024-02-13T13:07:23.278805Z" } }, "outputs": [ @@ -352,7 +352,7 @@ "text/plain": [ "array([ 0. +0.j , 0. +0.j ,\n", " 0. +0.j , 0. +0.j ,\n", - " -0.07246671-0.11257741j, 0. +0.j ,\n", + " -0.16659109+0.10685116j, 0. +0.j ,\n", " 0. +0.j , 0. +0.j ,\n", " 0. +0.j ])" ] @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-02-13T13:01:08.350900Z", - "iopub.status.busy": "2024-02-13T13:01:08.350577Z", - "iopub.status.idle": "2024-02-13T13:01:08.360836Z", - "shell.execute_reply": "2024-02-13T13:01:08.360264Z" + "iopub.execute_input": "2024-02-13T13:07:23.281295Z", + "iopub.status.busy": "2024-02-13T13:07:23.281127Z", + "iopub.status.idle": "2024-02-13T13:07:23.291328Z", + "shell.execute_reply": "2024-02-13T13:07:23.290882Z" } }, "outputs": [