diff --git a/.buildinfo b/.buildinfo index 4f605302e..5ca9a4a7f 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: e98ddc2dcab3fc721d4f441489d65b0c +config: e9a5625b3ee718a7a7233d57a3723492 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index 279ba2224..86359567a 100644 Binary files a/.doctrees/environment.pickle and b/.doctrees/environment.pickle differ diff --git a/.doctrees/nbsphinx/tutorials/01-introduction.ipynb b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb index da461b7a9..367f691d4 100644 --- a/.doctrees/nbsphinx/tutorials/01-introduction.ipynb +++ b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.136968Z", - "iopub.status.busy": "2023-09-20T01:34:52.136627Z", - "iopub.status.idle": "2023-09-20T01:34:52.429111Z", - "shell.execute_reply": "2023-09-20T01:34:52.428582Z" + "iopub.execute_input": "2023-09-20T17:46:13.131136Z", + "iopub.status.busy": "2023-09-20T17:46:13.130880Z", + "iopub.status.idle": "2023-09-20T17:46:13.438663Z", + "shell.execute_reply": "2023-09-20T17:46:13.438042Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.432828Z", - "iopub.status.busy": "2023-09-20T01:34:52.431752Z", - "iopub.status.idle": "2023-09-20T01:34:52.436656Z", - "shell.execute_reply": "2023-09-20T01:34:52.436203Z" + "iopub.execute_input": "2023-09-20T17:46:13.442948Z", + "iopub.status.busy": "2023-09-20T17:46:13.442359Z", + "iopub.status.idle": "2023-09-20T17:46:13.447538Z", + "shell.execute_reply": "2023-09-20T17:46:13.447069Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.440313Z", - "iopub.status.busy": "2023-09-20T01:34:52.439379Z", - "iopub.status.idle": "2023-09-20T01:34:52.443177Z", - "shell.execute_reply": "2023-09-20T01:34:52.442736Z" + "iopub.execute_input": "2023-09-20T17:46:13.451439Z", + "iopub.status.busy": "2023-09-20T17:46:13.450378Z", + "iopub.status.idle": "2023-09-20T17:46:13.454412Z", + "shell.execute_reply": "2023-09-20T17:46:13.453962Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index 9453e4632..cb6816d59 100644 --- a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb +++ b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.037186Z", - "iopub.status.busy": "2023-09-20T01:34:54.036843Z", - "iopub.status.idle": "2023-09-20T01:34:54.310698Z", - "shell.execute_reply": "2023-09-20T01:34:54.310166Z" + "iopub.execute_input": "2023-09-20T17:46:14.977269Z", + "iopub.status.busy": "2023-09-20T17:46:14.977056Z", + "iopub.status.idle": "2023-09-20T17:46:15.284786Z", + "shell.execute_reply": "2023-09-20T17:46:15.284154Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.314980Z", - "iopub.status.busy": "2023-09-20T01:34:54.313975Z", - "iopub.status.idle": "2023-09-20T01:34:54.338879Z", - "shell.execute_reply": "2023-09-20T01:34:54.338397Z" + "iopub.execute_input": "2023-09-20T17:46:15.289025Z", + "iopub.status.busy": "2023-09-20T17:46:15.287674Z", + "iopub.status.idle": "2023-09-20T17:46:15.314430Z", + "shell.execute_reply": "2023-09-20T17:46:15.313865Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.342618Z", - "iopub.status.busy": "2023-09-20T01:34:54.341703Z", - "iopub.status.idle": "2023-09-20T01:34:54.353128Z", - "shell.execute_reply": "2023-09-20T01:34:54.352653Z" + "iopub.execute_input": "2023-09-20T17:46:15.318890Z", + "iopub.status.busy": "2023-09-20T17:46:15.317903Z", + "iopub.status.idle": "2023-09-20T17:46:15.329348Z", + "shell.execute_reply": "2023-09-20T17:46:15.328828Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.357099Z", - "iopub.status.busy": "2023-09-20T01:34:54.355798Z", - "iopub.status.idle": "2023-09-20T01:34:54.361562Z", - "shell.execute_reply": "2023-09-20T01:34:54.361093Z" + "iopub.execute_input": "2023-09-20T17:46:15.333773Z", + "iopub.status.busy": "2023-09-20T17:46:15.332377Z", + "iopub.status.idle": "2023-09-20T17:46:15.338701Z", + "shell.execute_reply": "2023-09-20T17:46:15.338222Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 00097a483..99b3e92bf 100644 --- a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb +++ b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:55.840954Z", - "iopub.status.busy": "2023-09-20T01:34:55.840563Z", - "iopub.status.idle": "2023-09-20T01:34:56.218443Z", - "shell.execute_reply": "2023-09-20T01:34:56.217867Z" + "iopub.execute_input": "2023-09-20T17:46:17.194975Z", + "iopub.status.busy": "2023-09-20T17:46:17.194538Z", + "iopub.status.idle": "2023-09-20T17:46:17.605270Z", + "shell.execute_reply": "2023-09-20T17:46:17.604710Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.222374Z", - "iopub.status.busy": "2023-09-20T01:34:56.221359Z", - "iopub.status.idle": "2023-09-20T01:34:56.228537Z", - "shell.execute_reply": "2023-09-20T01:34:56.228058Z" + "iopub.execute_input": "2023-09-20T17:46:17.622334Z", + "iopub.status.busy": "2023-09-20T17:46:17.621749Z", + "iopub.status.idle": "2023-09-20T17:46:17.628257Z", + "shell.execute_reply": "2023-09-20T17:46:17.627734Z" } }, "outputs": [ @@ -111,44 +111,44 @@ " [-3.07220771e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[5.23173938e-01 1.94289029e-16]\n", - " [1.94289029e-16 5.33545754e-01]]\n", + "[[[[5.23173938e-01 1.57437591e-16]\n", + " [1.57437591e-16 5.33545754e-01]]\n", "\n", - " [[1.94289029e-16 2.48240570e-01]\n", - " [2.48240570e-01 8.32667268e-17]]]\n", + " [[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]]\n", "\n", "\n", - " [[[1.94289029e-16 2.48240570e-01]\n", - " [2.48240570e-01 8.32667268e-17]]\n", + " [[[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]\n", "\n", - " [[5.33545754e-01 1.11022302e-16]\n", - " [1.11022302e-16 5.53132024e-01]]]]\n", + " [[5.33545754e-01 1.24884750e-16]\n", + " [1.24884750e-16 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 -4.05183033e-16]\n", - " [-4.59876437e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -4.25870402e-16]\n", + " [-4.76015378e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", - "[[[ 5.14653029e-001 5.33545754e-001]\n", - " [ 5.33545754e-001 5.53132024e-001]]\n", + "[[[ 5.14653029e-01 5.33545754e-01]\n", + " [ 5.33545754e-01 5.53132024e-01]]\n", "\n", - " [[ 2.48240570e-001 -2.48240570e-001]\n", - " [-2.48240570e-001 2.48240570e-001]]\n", + " [[ 2.48240570e-01 -2.48240570e-01]\n", + " [-2.48240570e-01 2.48240570e-01]]\n", "\n", - " [[ 5.96958401e-121 -7.13206008e-062]\n", - " [-7.13206008e-062 8.52090881e-003]]]\n", + " [[ 1.50800163e-59 -3.58462611e-31]\n", + " [-3.58462611e-31 8.52090881e-03]]]\n", "\n", "Orbital rotations:\n", - "[[[-1.00000000e+00 4.25128053e-15]\n", - " [ 4.25128053e-15 1.00000000e+00]]\n", + "[[[-1.00000000e+00 8.24520980e-15]\n", + " [ 8.24520980e-15 1.00000000e+00]]\n", "\n", - " [[ 7.07106781e-01 -7.07106781e-01]\n", - " [-7.07106781e-01 -7.07106781e-01]]\n", + " [[-7.07106781e-01 -7.07106781e-01]\n", + " [ 7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 2.89310728e-30 -1.00000000e+00]\n", - " [-1.00000000e+00 -2.89310728e-30]]]\n" + " [[ 6.48603030e-15 -1.00000000e+00]\n", + " [-1.00000000e+00 -6.48603030e-15]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.231096Z", - "iopub.status.busy": "2023-09-20T01:34:56.230741Z", - "iopub.status.idle": "2023-09-20T01:34:56.235201Z", - "shell.execute_reply": "2023-09-20T01:34:56.234751Z" + "iopub.execute_input": "2023-09-20T17:46:17.631023Z", + "iopub.status.busy": "2023-09-20T17:46:17.630464Z", + "iopub.status.idle": "2023-09-20T17:46:17.635183Z", + "shell.execute_reply": "2023-09-20T17:46:17.634736Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.237589Z", - "iopub.status.busy": "2023-09-20T01:34:56.237231Z", - "iopub.status.idle": "2023-09-20T01:34:56.240867Z", - "shell.execute_reply": "2023-09-20T01:34:56.240424Z" + "iopub.execute_input": "2023-09-20T17:46:17.637670Z", + "iopub.status.busy": "2023-09-20T17:46:17.637308Z", + "iopub.status.idle": "2023-09-20T17:46:17.641139Z", + "shell.execute_reply": "2023-09-20T17:46:17.640680Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.243205Z", - "iopub.status.busy": "2023-09-20T01:34:56.242855Z", - "iopub.status.idle": "2023-09-20T01:34:56.247340Z", - "shell.execute_reply": "2023-09-20T01:34:56.246908Z" + "iopub.execute_input": "2023-09-20T17:46:17.643737Z", + "iopub.status.busy": "2023-09-20T17:46:17.643196Z", + "iopub.status.idle": "2023-09-20T17:46:17.647995Z", + "shell.execute_reply": "2023-09-20T17:46:17.647549Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.837796382593709\n" + "Hartree Fock energy: -0.8377963825937088\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.249736Z", - "iopub.status.busy": "2023-09-20T01:34:56.249390Z", - "iopub.status.idle": "2023-09-20T01:34:56.258321Z", - "shell.execute_reply": "2023-09-20T01:34:56.257831Z" + "iopub.execute_input": "2023-09-20T17:46:17.650603Z", + "iopub.status.busy": "2023-09-20T17:46:17.650030Z", + "iopub.status.idle": "2023-09-20T17:46:17.662198Z", + "shell.execute_reply": "2023-09-20T17:46:17.661755Z" } }, "outputs": [ @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.260674Z", - "iopub.status.busy": "2023-09-20T01:34:56.260322Z", - "iopub.status.idle": "2023-09-20T01:34:56.267335Z", - "shell.execute_reply": "2023-09-20T01:34:56.266865Z" + "iopub.execute_input": "2023-09-20T17:46:17.664757Z", + "iopub.status.busy": "2023-09-20T17:46:17.664216Z", + "iopub.status.idle": "2023-09-20T17:46:17.671931Z", + "shell.execute_reply": "2023-09-20T17:46:17.671466Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9990275744083491\n" + "Fidelity of Trotter-evolved state with exact state: 0.999027574408349\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.269551Z", - "iopub.status.busy": "2023-09-20T01:34:56.269374Z", - "iopub.status.idle": "2023-09-20T01:34:56.303345Z", - "shell.execute_reply": "2023-09-20T01:34:56.302913Z" + "iopub.execute_input": "2023-09-20T17:46:17.674637Z", + "iopub.status.busy": "2023-09-20T17:46:17.674119Z", + "iopub.status.idle": "2023-09-20T17:46:17.715452Z", + "shell.execute_reply": "2023-09-20T17:46:17.714903Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.305778Z", - "iopub.status.busy": "2023-09-20T01:34:56.305495Z", - "iopub.status.idle": "2023-09-20T01:34:56.333099Z", - "shell.execute_reply": "2023-09-20T01:34:56.332671Z" + "iopub.execute_input": "2023-09-20T17:46:17.718205Z", + "iopub.status.busy": "2023-09-20T17:46:17.717998Z", + "iopub.status.idle": "2023-09-20T17:46:17.752827Z", + "shell.execute_reply": "2023-09-20T17:46:17.752049Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.336145Z", - "iopub.status.busy": "2023-09-20T01:34:56.335857Z", - "iopub.status.idle": "2023-09-20T01:34:56.347760Z", - "shell.execute_reply": "2023-09-20T01:34:56.347303Z" + "iopub.execute_input": "2023-09-20T17:46:17.755461Z", + "iopub.status.busy": "2023-09-20T17:46:17.755203Z", + "iopub.status.idle": "2023-09-20T17:46:17.770614Z", + "shell.execute_reply": "2023-09-20T17:46:17.769998Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740059\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740057\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index f73758980..4a2ae017f 100644 --- a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb +++ b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:58.213087Z", - "iopub.status.busy": "2023-09-20T01:34:58.212754Z", - "iopub.status.idle": "2023-09-20T01:34:58.559605Z", - "shell.execute_reply": "2023-09-20T01:34:58.559099Z" + "iopub.execute_input": "2023-09-20T17:46:19.990857Z", + "iopub.status.busy": "2023-09-20T17:46:19.990518Z", + "iopub.status.idle": "2023-09-20T17:46:20.385048Z", + "shell.execute_reply": "2023-09-20T17:46:20.384351Z" } }, "outputs": [ @@ -80,10 +80,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:58.563775Z", - "iopub.status.busy": "2023-09-20T01:34:58.562763Z", - "iopub.status.idle": "2023-09-20T01:34:58.718229Z", - "shell.execute_reply": "2023-09-20T01:34:58.717692Z" + "iopub.execute_input": "2023-09-20T17:46:20.388608Z", + "iopub.status.busy": "2023-09-20T17:46:20.387961Z", + "iopub.status.idle": "2023-09-20T17:46:20.499044Z", + "shell.execute_reply": "2023-09-20T17:46:20.498416Z" } }, "outputs": [ @@ -91,14 +91,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -0.970773076716434 E_corr = -0.1329766941227252\n" + "E(CCSD) = -0.9707730767164341 E_corr = -0.1329766941227253\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -0.9696246123746335\n" + "Energy at initialialization: -0.9696246123746332\n" ] } ], @@ -145,10 +145,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:58.723326Z", - "iopub.status.busy": "2023-09-20T01:34:58.723122Z", - "iopub.status.idle": "2023-09-20T01:34:58.867773Z", - "shell.execute_reply": "2023-09-20T01:34:58.867282Z" + "iopub.execute_input": "2023-09-20T17:46:20.502690Z", + "iopub.status.busy": "2023-09-20T17:46:20.502471Z", + "iopub.status.idle": "2023-09-20T17:46:20.630373Z", + "shell.execute_reply": "2023-09-20T17:46:20.629777Z" } }, "outputs": [ @@ -160,15 +160,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.970773075391498\n", + " fun: -0.9707730753913614\n", " x: [-2.678e-01 2.678e-01 ... -1.970e+00 -1.970e+00]\n", " nit: 2\n", - " jac: [-5.960e-08 0.000e+00 ... -2.980e-08 -1.490e-07]\n", - " hess_inv: [[ 1.000e+00 0.000e+00 ... 1.364e-12 -2.206e-13]\n", + " jac: [ 1.490e-08 0.000e+00 ... 9.686e-08 -1.714e-07]\n", + " hess_inv: [[ 1.000e+00 0.000e+00 ... 4.080e-13 -3.192e-13]\n", " [ 0.000e+00 1.000e+00 ... 0.000e+00 0.000e+00]\n", " ...\n", - " [ 1.364e-12 0.000e+00 ... 1.000e+00 1.818e-12]\n", - " [-2.206e-13 0.000e+00 ... 1.818e-12 1.000e+00]]\n", + " [ 4.080e-13 0.000e+00 ... 1.000e+00 -2.505e-12]\n", + " [-3.192e-13 0.000e+00 ... -2.505e-12 1.000e+00]]\n", " nfev: 63\n", " njev: 3\n" ] @@ -222,10 +222,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:58.870553Z", - "iopub.status.busy": "2023-09-20T01:34:58.870226Z", - "iopub.status.idle": "2023-09-20T01:34:59.038955Z", - "shell.execute_reply": "2023-09-20T01:34:59.038479Z" + "iopub.execute_input": "2023-09-20T17:46:20.633922Z", + "iopub.status.busy": "2023-09-20T17:46:20.633704Z", + "iopub.status.idle": "2023-09-20T17:46:20.779854Z", + "shell.execute_reply": "2023-09-20T17:46:20.779264Z" } }, "outputs": [ @@ -237,15 +237,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.9707730754179825\n", + " fun: -0.9707730754179815\n", " x: [ 2.678e-01 -2.678e-01 ... -1.970e+00 -1.970e+00]\n", " nit: 4\n", - " jac: [ 0.000e+00 0.000e+00 ... 8.196e-08 -7.451e-08]\n", + " jac: [ 0.000e+00 0.000e+00 ... -4.470e-08 -2.980e-08]\n", " hess_inv: [[ 1.000e+00 0.000e+00 ... 0.000e+00 0.000e+00]\n", " [ 0.000e+00 1.000e+00 ... 0.000e+00 0.000e+00]\n", " ...\n", - " [ 0.000e+00 0.000e+00 ... 1.000e+00 2.029e-10]\n", - " [ 0.000e+00 0.000e+00 ... 2.029e-10 1.000e+00]]\n", + " [ 0.000e+00 0.000e+00 ... 1.000e+00 -6.132e-10]\n", + " [ 0.000e+00 0.000e+00 ... -6.132e-10 1.000e+00]]\n", " nfev: 75\n", " njev: 5\n" ] diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index f54f0264c..09a268958 100644 Binary files a/.doctrees/tutorials/03-double-factorized.doctree and b/.doctrees/tutorials/03-double-factorized.doctree differ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index 66221ca8f..34d6b2460 100644 Binary files a/.doctrees/tutorials/04-lucj.doctree and b/.doctrees/tutorials/04-lucj.doctree differ diff --git a/_modules/ffsim/contract/diag_coulomb.html b/_modules/ffsim/contract/diag_coulomb.html index c7570e367..c31b2b3f4 100644 --- a/_modules/ffsim/contract/diag_coulomb.html +++ b/_modules/ffsim/contract/diag_coulomb.html @@ -4,12 +4,12 @@ - ffsim.contract.diag_coulomb — ffsim 0.0.5 documentation + ffsim.contract.diag_coulomb — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/contract/hamiltonian.html b/_modules/ffsim/contract/hamiltonian.html index 9c81b0dc4..aa6f53cb0 100644 --- a/_modules/ffsim/contract/hamiltonian.html +++ b/_modules/ffsim/contract/hamiltonian.html @@ -4,12 +4,12 @@ - ffsim.contract.hamiltonian — ffsim 0.0.5 documentation + ffsim.contract.hamiltonian — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/contract/num_op_sum.html b/_modules/ffsim/contract/num_op_sum.html index c47f6cf4c..306137654 100644 --- a/_modules/ffsim/contract/num_op_sum.html +++ b/_modules/ffsim/contract/num_op_sum.html @@ -4,12 +4,12 @@ - ffsim.contract.num_op_sum — ffsim 0.0.5 documentation + ffsim.contract.num_op_sum — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/gates/diag_coulomb.html b/_modules/ffsim/gates/diag_coulomb.html index 43a948cc8..4f850f893 100644 --- a/_modules/ffsim/gates/diag_coulomb.html +++ b/_modules/ffsim/gates/diag_coulomb.html @@ -4,12 +4,12 @@ - ffsim.gates.diag_coulomb — ffsim 0.0.5 documentation + ffsim.gates.diag_coulomb — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/gates/gates.html b/_modules/ffsim/gates/gates.html index d5cec41a1..d54cf1c9a 100644 --- a/_modules/ffsim/gates/gates.html +++ b/_modules/ffsim/gates/gates.html @@ -4,12 +4,12 @@ - ffsim.gates.gates — ffsim 0.0.5 documentation + ffsim.gates.gates — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/gates/num_op_sum.html b/_modules/ffsim/gates/num_op_sum.html index 5735fba94..e6dd30d92 100644 --- a/_modules/ffsim/gates/num_op_sum.html +++ b/_modules/ffsim/gates/num_op_sum.html @@ -4,12 +4,12 @@ - ffsim.gates.num_op_sum — ffsim 0.0.5 documentation + ffsim.gates.num_op_sum — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/gates/orbital_rotation.html b/_modules/ffsim/gates/orbital_rotation.html index 80c941f94..39df90bb4 100644 --- a/_modules/ffsim/gates/orbital_rotation.html +++ b/_modules/ffsim/gates/orbital_rotation.html @@ -4,12 +4,12 @@ - ffsim.gates.orbital_rotation — ffsim 0.0.5 documentation + ffsim.gates.orbital_rotation — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/hamiltonians/double_factorized_hamiltonian.html b/_modules/ffsim/hamiltonians/double_factorized_hamiltonian.html index 49b47b7b1..4e612354a 100644 --- a/_modules/ffsim/hamiltonians/double_factorized_hamiltonian.html +++ b/_modules/ffsim/hamiltonians/double_factorized_hamiltonian.html @@ -4,12 +4,12 @@ - ffsim.hamiltonians.double_factorized_hamiltonian — ffsim 0.0.5 documentation + ffsim.hamiltonians.double_factorized_hamiltonian — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/hamiltonians/molecular_hamiltonian.html b/_modules/ffsim/hamiltonians/molecular_hamiltonian.html index 9d117fe24..38ba4541e 100644 --- a/_modules/ffsim/hamiltonians/molecular_hamiltonian.html +++ b/_modules/ffsim/hamiltonians/molecular_hamiltonian.html @@ -4,12 +4,12 @@ - ffsim.hamiltonians.molecular_hamiltonian — ffsim 0.0.5 documentation + ffsim.hamiltonians.molecular_hamiltonian — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/linalg/double_factorized.html b/_modules/ffsim/linalg/double_factorized.html index 97ccac904..4b574a0c7 100644 --- a/_modules/ffsim/linalg/double_factorized.html +++ b/_modules/ffsim/linalg/double_factorized.html @@ -4,12 +4,12 @@ - ffsim.linalg.double_factorized — ffsim 0.0.5 documentation + ffsim.linalg.double_factorized — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/linalg/givens.html b/_modules/ffsim/linalg/givens.html index e7130d95c..7cfdbecfc 100644 --- a/_modules/ffsim/linalg/givens.html +++ b/_modules/ffsim/linalg/givens.html @@ -4,12 +4,12 @@ - ffsim.linalg.givens — ffsim 0.0.5 documentation + ffsim.linalg.givens — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/linalg/linalg.html b/_modules/ffsim/linalg/linalg.html index c32ff5671..a5bd21fb8 100644 --- a/_modules/ffsim/linalg/linalg.html +++ b/_modules/ffsim/linalg/linalg.html @@ -4,12 +4,12 @@ - ffsim.linalg.linalg — ffsim 0.0.5 documentation + ffsim.linalg.linalg — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/linalg/predicates.html b/_modules/ffsim/linalg/predicates.html index e388ba40f..d259b1dfe 100644 --- a/_modules/ffsim/linalg/predicates.html +++ b/_modules/ffsim/linalg/predicates.html @@ -4,12 +4,12 @@ - ffsim.linalg.predicates — ffsim 0.0.5 documentation + ffsim.linalg.predicates — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/molecular_data.html b/_modules/ffsim/molecular_data.html index d3dbe91ad..4ff8655eb 100644 --- a/_modules/ffsim/molecular_data.html +++ b/_modules/ffsim/molecular_data.html @@ -4,12 +4,12 @@ - ffsim.molecular_data — ffsim 0.0.5 documentation + ffsim.molecular_data — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/protocols/linear_operator.html b/_modules/ffsim/protocols/linear_operator.html index be37f9964..6f16cc4ea 100644 --- a/_modules/ffsim/protocols/linear_operator.html +++ b/_modules/ffsim/protocols/linear_operator.html @@ -4,12 +4,12 @@ - ffsim.protocols.linear_operator — ffsim 0.0.5 documentation + ffsim.protocols.linear_operator — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/protocols/trace.html b/_modules/ffsim/protocols/trace.html index 93a33da69..ec66e9cc8 100644 --- a/_modules/ffsim/protocols/trace.html +++ b/_modules/ffsim/protocols/trace.html @@ -4,12 +4,12 @@ - ffsim.protocols.trace — ffsim 0.0.5 documentation + ffsim.protocols.trace — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/random.html b/_modules/ffsim/random.html index 7cd057822..3575882d6 100644 --- a/_modules/ffsim/random.html +++ b/_modules/ffsim/random.html @@ -4,12 +4,12 @@ - ffsim.random — ffsim 0.0.5 documentation + ffsim.random — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/slow/gates/diag_coulomb.html b/_modules/ffsim/slow/gates/diag_coulomb.html index a1e99e120..fde73407e 100644 --- a/_modules/ffsim/slow/gates/diag_coulomb.html +++ b/_modules/ffsim/slow/gates/diag_coulomb.html @@ -4,12 +4,12 @@ - ffsim.slow.gates.diag_coulomb — ffsim 0.0.5 documentation + ffsim.slow.gates.diag_coulomb — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/slow/gates/num_op_sum.html b/_modules/ffsim/slow/gates/num_op_sum.html index a2df376f7..8d5dafd0d 100644 --- a/_modules/ffsim/slow/gates/num_op_sum.html +++ b/_modules/ffsim/slow/gates/num_op_sum.html @@ -4,12 +4,12 @@ - ffsim.slow.gates.num_op_sum — ffsim 0.0.5 documentation + ffsim.slow.gates.num_op_sum — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/slow/gates/orbital_rotation.html b/_modules/ffsim/slow/gates/orbital_rotation.html index 95f9295aa..1519f2a7d 100644 --- a/_modules/ffsim/slow/gates/orbital_rotation.html +++ b/_modules/ffsim/slow/gates/orbital_rotation.html @@ -4,12 +4,12 @@ - ffsim.slow.gates.orbital_rotation — ffsim 0.0.5 documentation + ffsim.slow.gates.orbital_rotation — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/states.html b/_modules/ffsim/states.html index a3f7f0226..968496d61 100644 --- a/_modules/ffsim/states.html +++ b/_modules/ffsim/states.html @@ -4,12 +4,12 @@ - ffsim.states — ffsim 0.0.5 documentation + ffsim.states — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/testing.html b/_modules/ffsim/testing.html index 5f0b82a5b..06e709684 100644 --- a/_modules/ffsim/testing.html +++ b/_modules/ffsim/testing.html @@ -4,12 +4,12 @@ - ffsim.testing — ffsim 0.0.5 documentation + ffsim.testing — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/trotter/qdrift.html b/_modules/ffsim/trotter/qdrift.html index 6cd3c6024..e88fdb897 100644 --- a/_modules/ffsim/trotter/qdrift.html +++ b/_modules/ffsim/trotter/qdrift.html @@ -4,12 +4,12 @@ - ffsim.trotter.qdrift — ffsim 0.0.5 documentation + ffsim.trotter.qdrift — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/trotter/trotter.html b/_modules/ffsim/trotter/trotter.html index 0cb786121..503c30c29 100644 --- a/_modules/ffsim/trotter/trotter.html +++ b/_modules/ffsim/trotter/trotter.html @@ -4,12 +4,12 @@ - ffsim.trotter.trotter — ffsim 0.0.5 documentation + ffsim.trotter.trotter — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/variational/lucj.html b/_modules/ffsim/variational/lucj.html index dac096a80..7f41d4aa9 100644 --- a/_modules/ffsim/variational/lucj.html +++ b/_modules/ffsim/variational/lucj.html @@ -4,12 +4,12 @@ - ffsim.variational.lucj — ffsim 0.0.5 documentation + ffsim.variational.lucj — ffsim 0.0.6 documentation - + diff --git a/_modules/ffsim/wick.html b/_modules/ffsim/wick.html index f8b03a625..fc08cdfc1 100644 --- a/_modules/ffsim/wick.html +++ b/_modules/ffsim/wick.html @@ -4,12 +4,12 @@ - ffsim.wick — ffsim 0.0.5 documentation + ffsim.wick — ffsim 0.0.6 documentation - + diff --git a/_modules/index.html b/_modules/index.html index d6acb783d..b0787969e 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -4,12 +4,12 @@ - Overview: module code — ffsim 0.0.5 documentation + Overview: module code — ffsim 0.0.6 documentation - + diff --git a/_static/documentation_options.js b/_static/documentation_options.js index 9c6d3573f..a8a18f581 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: '0.0.5', + VERSION: '0.0.6', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/api/generated/ffsim.contract.html b/api/generated/ffsim.contract.html index aa58e9588..5f07710b2 100644 --- a/api/generated/ffsim.contract.html +++ b/api/generated/ffsim.contract.html @@ -5,12 +5,12 @@ - ffsim.contract package — ffsim 0.0.5 documentation + ffsim.contract package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.gates.html b/api/generated/ffsim.gates.html index 75add910a..bca4bc504 100644 --- a/api/generated/ffsim.gates.html +++ b/api/generated/ffsim.gates.html @@ -5,12 +5,12 @@ - ffsim.gates package — ffsim 0.0.5 documentation + ffsim.gates package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.hamiltonians.html b/api/generated/ffsim.hamiltonians.html index 0f5bb32e6..e8acabbe2 100644 --- a/api/generated/ffsim.hamiltonians.html +++ b/api/generated/ffsim.hamiltonians.html @@ -5,12 +5,12 @@ - ffsim.hamiltonians package — ffsim 0.0.5 documentation + ffsim.hamiltonians package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.html b/api/generated/ffsim.html index 3e92c73af..7885b0d05 100644 --- a/api/generated/ffsim.html +++ b/api/generated/ffsim.html @@ -5,12 +5,12 @@ - ffsim package — ffsim 0.0.5 documentation + ffsim package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.linalg.html b/api/generated/ffsim.linalg.html index 283b62a13..f220ce0b9 100644 --- a/api/generated/ffsim.linalg.html +++ b/api/generated/ffsim.linalg.html @@ -5,12 +5,12 @@ - ffsim.linalg package — ffsim 0.0.5 documentation + ffsim.linalg package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.protocols.html b/api/generated/ffsim.protocols.html index a7fb22205..a2b6431d9 100644 --- a/api/generated/ffsim.protocols.html +++ b/api/generated/ffsim.protocols.html @@ -5,12 +5,12 @@ - ffsim.protocols package — ffsim 0.0.5 documentation + ffsim.protocols package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.slow.contract.html b/api/generated/ffsim.slow.contract.html index 4608e1eb3..744feafb0 100644 --- a/api/generated/ffsim.slow.contract.html +++ b/api/generated/ffsim.slow.contract.html @@ -5,12 +5,12 @@ - ffsim.slow.contract package — ffsim 0.0.5 documentation + ffsim.slow.contract package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.slow.gates.html b/api/generated/ffsim.slow.gates.html index c66bd0177..5b7eb6237 100644 --- a/api/generated/ffsim.slow.gates.html +++ b/api/generated/ffsim.slow.gates.html @@ -5,12 +5,12 @@ - ffsim.slow.gates package — ffsim 0.0.5 documentation + ffsim.slow.gates package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.slow.html b/api/generated/ffsim.slow.html index 1f7e25773..9c2c26ca4 100644 --- a/api/generated/ffsim.slow.html +++ b/api/generated/ffsim.slow.html @@ -5,12 +5,12 @@ - ffsim.slow package — ffsim 0.0.5 documentation + ffsim.slow package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.trotter.html b/api/generated/ffsim.trotter.html index 98b4a75c2..d2cebbbb1 100644 --- a/api/generated/ffsim.trotter.html +++ b/api/generated/ffsim.trotter.html @@ -5,12 +5,12 @@ - ffsim.trotter package — ffsim 0.0.5 documentation + ffsim.trotter package — ffsim 0.0.6 documentation - + diff --git a/api/generated/ffsim.variational.html b/api/generated/ffsim.variational.html index b25b71318..d42f264b2 100644 --- a/api/generated/ffsim.variational.html +++ b/api/generated/ffsim.variational.html @@ -5,12 +5,12 @@ - ffsim.variational package — ffsim 0.0.5 documentation + ffsim.variational package — ffsim 0.0.6 documentation - + diff --git a/api/generated/modules.html b/api/generated/modules.html index f959d21e1..eb3622d20 100644 --- a/api/generated/modules.html +++ b/api/generated/modules.html @@ -5,12 +5,12 @@ - ffsim — ffsim 0.0.5 documentation + ffsim — ffsim 0.0.6 documentation - + diff --git a/api/index.html b/api/index.html index 73640364d..d4b54f545 100644 --- a/api/index.html +++ b/api/index.html @@ -5,12 +5,12 @@ - API reference — ffsim 0.0.5 documentation + API reference — ffsim 0.0.6 documentation - + diff --git a/genindex.html b/genindex.html index a297cfb2f..d36dd496e 100644 --- a/genindex.html +++ b/genindex.html @@ -4,12 +4,12 @@ - Index — ffsim 0.0.5 documentation + Index — ffsim 0.0.6 documentation - + diff --git a/index.html b/index.html index 0a7001996..d76e73ed4 100644 --- a/index.html +++ b/index.html @@ -5,12 +5,12 @@ - ffsim documentation — ffsim 0.0.5 documentation + ffsim documentation — ffsim 0.0.6 documentation - + diff --git a/py-modindex.html b/py-modindex.html index 539a02229..83738e11e 100644 --- a/py-modindex.html +++ b/py-modindex.html @@ -4,12 +4,12 @@ - Python Module Index — ffsim 0.0.5 documentation + Python Module Index — ffsim 0.0.6 documentation - + diff --git a/search.html b/search.html index 539a2e4eb..30d9d11c4 100644 --- a/search.html +++ b/search.html @@ -4,13 +4,13 @@ - Search — ffsim 0.0.5 documentation + Search — ffsim 0.0.6 documentation - + diff --git a/searchindex.js b/searchindex.js index 72607e6b5..91e4e7a3b 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", "api/generated/ffsim.slow", "api/generated/ffsim.slow.contract", "api/generated/ffsim.slow.gates", "api/generated/ffsim.trotter", "api/generated/ffsim.variational", "api/generated/modules", "api/index", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/index"], "filenames": ["api/generated/ffsim.rst", 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package": [[4, "ffsim-linalg-package"]], "ffsim.linalg.double_factorized module": [[4, "module-ffsim.linalg.double_factorized"]], "ffsim.linalg.givens module": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg module": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates module": [[4, "module-ffsim.linalg.predicates"]], "ffsim.protocols package": [[5, "ffsim-protocols-package"]], "ffsim.protocols.linear_operator module": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace module": [[5, "module-ffsim.protocols.trace"]], "ffsim.slow package": [[6, "ffsim-slow-package"]], "ffsim.slow.contract package": [[7, "ffsim-slow-contract-package"]], "ffsim.slow.contract.diag_coulomb module": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum module": [[7, "module-ffsim.slow.contract.num_op_sum"]], "ffsim.slow.gates package": [[8, "ffsim-slow-gates-package"]], "ffsim.slow.gates.diag_coulomb module": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum module": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation module": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "ffsim.trotter package": [[9, "ffsim-trotter-package"]], "ffsim.trotter.qdrift module": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter module": [[9, "module-ffsim.trotter.trotter"]], "ffsim.variational package": [[10, "ffsim-variational-package"]], "ffsim.variational.lucj module": [[10, "module-ffsim.variational.lucj"]], "ffsim": [[11, "ffsim"]], "API reference": [[12, "api-reference"]], "ffsim documentation": [[13, "ffsim-documentation"]], "Contents:": [[13, null], [18, null]], "Indices and tables": [[13, "indices-and-tables"]], "Introduction to ffsim": [[14, "Introduction-to-ffsim"]], "Orbital rotations and quadratic Hamiltonians": [[15, "Orbital-rotations-and-quadratic-Hamiltonians"]], "Orbital rotations": [[15, "Orbital-rotations"]], "Time evolution by a quadratic Hamiltonian": [[15, "Time-evolution-by-a-quadratic-Hamiltonian"]], "Diagonal Coulomb operators and double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, "Implementing-Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "The local unitary cluster Jastrow (LUCJ) ansatz": [[17, "The-local-unitary-cluster-Jastrow-(LUCJ)-ansatz"], [17, "id1"]], "The unitary cluster Jastrow (UCJ) ansatz": [[17, "The-unitary-cluster-Jastrow-(UCJ)-ansatz"]], "Tutorials": [[18, "tutorials"]]}, "indexentries": {"moleculardata (class in ffsim.molecular_data)": [[0, "ffsim.molecular_data.MolecularData"]], "dim() (in module ffsim.states)": [[0, "ffsim.states.dim"]], "dims() (in module ffsim.states)": [[0, "ffsim.states.dims"]], "expectation_power() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_power"]], "expectation_product() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_product"]], "ffsim": [[0, "module-ffsim"]], "ffsim.molecular_data": [[0, "module-ffsim.molecular_data"]], "ffsim.random": [[0, "module-ffsim.random"]], "ffsim.states": [[0, "module-ffsim.states"]], "ffsim.testing": [[0, "module-ffsim.testing"]], "ffsim.wick": [[0, "module-ffsim.wick"]], "module": [[0, "module-ffsim"], [0, "module-ffsim.molecular_data"], [0, "module-ffsim.random"], [0, "module-ffsim.states"], [0, "module-ffsim.testing"], [0, "module-ffsim.wick"], [1, "module-ffsim.contract"], [1, "module-ffsim.contract.diag_coulomb"], [1, "module-ffsim.contract.hamiltonian"], [1, "module-ffsim.contract.num_op_sum"], [2, "module-ffsim.gates"], [2, "module-ffsim.gates.diag_coulomb"], [2, "module-ffsim.gates.gates"], [2, "module-ffsim.gates.num_op_sum"], [2, "module-ffsim.gates.orbital_rotation"], [3, "module-ffsim.hamiltonians"], [3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"], [3, "module-ffsim.hamiltonians.molecular_hamiltonian"], [4, "module-ffsim.linalg"], [4, "module-ffsim.linalg.double_factorized"], [4, "module-ffsim.linalg.givens"], [4, "module-ffsim.linalg.linalg"], [4, "module-ffsim.linalg.predicates"], [5, "module-ffsim.protocols"], [5, "module-ffsim.protocols.linear_operator"], [5, "module-ffsim.protocols.trace"], [6, "module-ffsim.slow"], [7, "module-ffsim.slow.contract"], [7, "module-ffsim.slow.contract.diag_coulomb"], [7, "module-ffsim.slow.contract.num_op_sum"], [8, "module-ffsim.slow.gates"], [8, "module-ffsim.slow.gates.diag_coulomb"], [8, "module-ffsim.slow.gates.num_op_sum"], [8, "module-ffsim.slow.gates.orbital_rotation"], [9, "module-ffsim.trotter"], [9, "module-ffsim.trotter.qdrift"], [9, "module-ffsim.trotter.trotter"], [10, "module-ffsim.variational"], [10, "module-ffsim.variational.lucj"]], "one_hot() (in module ffsim.states)": [[0, "ffsim.states.one_hot"]], "random_antihermitian() (in module ffsim.random)": [[0, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[0, "ffsim.random.random_hermitian"]], "random_nelec() (in module ffsim.testing)": [[0, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[0, "ffsim.testing.random_occupied_orbitals"]], "random_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[0, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[0, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[0, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[0, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[0, "ffsim.random.random_unitary"]], "slater_determinant() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant_one_rdm"]], "contract_diag_coulomb() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.contract_num_op_sum"]], "diag_coulomb_linop() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "ffsim.contract.diag_coulomb": [[1, "module-ffsim.contract.diag_coulomb"]], "ffsim.contract.hamiltonian": [[1, "module-ffsim.contract.hamiltonian"]], "ffsim.contract.num_op_sum": [[1, "module-ffsim.contract.num_op_sum"]], "hamiltonian_linop() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_linop"]], "hamiltonian_trace() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_trace"]], "num_op_sum_linop() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.num_op_sum_linop"]], "apply_diag_coulomb_evolution() (in module ffsim.gates.diag_coulomb)": [[2, "ffsim.gates.diag_coulomb.apply_diag_coulomb_evolution"]], "apply_givens_rotation() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_givens_rotation"]], "apply_num_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim.gates.num_op_sum)": [[2, "ffsim.gates.num_op_sum.apply_num_op_sum_evolution"]], "apply_orbital_rotation() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_tunneling_interaction"]], "ffsim.gates": [[2, "module-ffsim.gates"]], "ffsim.gates.diag_coulomb": [[2, "module-ffsim.gates.diag_coulomb"]], "ffsim.gates.gates": [[2, "module-ffsim.gates.gates"]], "ffsim.gates.num_op_sum": [[2, "module-ffsim.gates.num_op_sum"]], "ffsim.gates.orbital_rotation": [[2, "module-ffsim.gates.orbital_rotation"]], "gen_orbital_rotation_index() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.gen_orbital_rotation_index"]], "doublefactorizedhamiltonian (class in ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian"]], "molecularhamiltonian (class in ffsim.hamiltonians.molecular_hamiltonian)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian"]], "constant (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.constant"]], "diag_coulomb_mats (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "double_factorized_hamiltonian() (in module ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.double_factorized_hamiltonian"]], "ffsim.hamiltonians": [[3, "module-ffsim.hamiltonians"]], "ffsim.hamiltonians.double_factorized_hamiltonian": [[3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"]], "ffsim.hamiltonians.molecular_hamiltonian": [[3, "module-ffsim.hamiltonians.molecular_hamiltonian"]], "norb (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian property)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian property)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.norb"]], "one_body_tensor (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.one_body_tensor"]], "orbital_rotations (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.orbital_rotations"]], "to_number_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_number_representation"]], "to_z_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_z_representation"]], "two_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.z_representation"]], "apply_matrix_to_slices() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[4, "module-ffsim.linalg"]], "ffsim.linalg.double_factorized": [[4, "module-ffsim.linalg.double_factorized"]], "ffsim.linalg.givens": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates": [[4, "module-ffsim.linalg.predicates"]], "givens_decomposition() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_decomposition"]], "givens_matrix() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_matrix"]], "is_antihermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_unitary"]], "lup() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.modified_cholesky"]], "optimal_diag_coulomb_mats() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.optimal_diag_coulomb_mats"]], "supportslinearoperator (class in ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.SupportsLinearOperator"]], "supportstrace (class in ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.SupportsTrace"]], "ffsim.protocols": [[5, "module-ffsim.protocols"]], "ffsim.protocols.linear_operator": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace": [[5, "module-ffsim.protocols.trace"]], "linear_operator() (in module ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.linear_operator"]], "trace() (in module ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.trace"]], "ffsim.slow": [[6, "module-ffsim.slow"]], "ffsim.slow.contract": [[7, "module-ffsim.slow.contract"]], "ffsim.slow.contract.diag_coulomb": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum": [[7, "module-ffsim.slow.contract.num_op_sum"]], "apply_diag_coulomb_evolution_in_place_num_rep_numpy() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_numpy"]], "apply_diag_coulomb_evolution_in_place_num_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_slow"]], "apply_diag_coulomb_evolution_in_place_z_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_z_rep_slow"]], "apply_givens_rotation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_givens_rotation_in_place_slow"]], "apply_num_op_sum_evolution_in_place_slow() (in module ffsim.slow.gates.num_op_sum)": [[8, "ffsim.slow.gates.num_op_sum.apply_num_op_sum_evolution_in_place_slow"]], "apply_single_column_transformation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_single_column_transformation_in_place_slow"]], "ffsim.slow.gates": [[8, "module-ffsim.slow.gates"]], "ffsim.slow.gates.diag_coulomb": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "gen_orbital_rotation_index_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.gen_orbital_rotation_index_in_place_slow"]], "expectation_squared_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.expectation_squared_diag_coulomb"]], "ffsim.trotter": [[9, "module-ffsim.trotter"]], "ffsim.trotter.qdrift": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter": [[9, "module-ffsim.trotter.trotter"]], "one_body_square_decomposition() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.one_body_square_decomposition"]], "qdrift_probabilities() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.qdrift_probabilities"]], "simulate_qdrift_double_factorized() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim.trotter.trotter)": [[9, "ffsim.trotter.trotter.simulate_trotter_double_factorized"]], "spectral_norm_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_diag_coulomb"]], "spectral_norm_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_one_body_tensor"]], "variance_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_diag_coulomb"]], "variance_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_one_body_tensor"]], "ucjoperator (class in ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.UCJOperator"]], "apply_ucj_operator() (in module ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.apply_ucj_operator"]], "diag_coulomb_mats_alpha_alpha (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_beta"]], "ffsim.variational": [[10, "module-ffsim.variational"]], "ffsim.variational.lucj": [[10, "module-ffsim.variational.lucj"]], "final_orbital_rotation (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.final_orbital_rotation"]], "from_parameters() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_t_amplitudes"]], "n_reps (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.n_reps"]], "norb (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.norb"]], "orbital_rotations (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.orbital_rotations"]], "to_parameters() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_t_amplitudes"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", 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null]], "Indices and tables": [[13, "indices-and-tables"]], "Introduction to ffsim": [[14, "Introduction-to-ffsim"]], "Orbital rotations and quadratic Hamiltonians": [[15, "Orbital-rotations-and-quadratic-Hamiltonians"]], "Orbital rotations": [[15, "Orbital-rotations"]], "Time evolution by a quadratic Hamiltonian": [[15, "Time-evolution-by-a-quadratic-Hamiltonian"]], "Diagonal Coulomb operators and double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, 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"ffsim.protocols.linear_operator.linear_operator"]], "trace() (in module ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.trace"]], "ffsim.slow": [[6, "module-ffsim.slow"]], "ffsim.slow.contract": [[7, "module-ffsim.slow.contract"]], "ffsim.slow.contract.diag_coulomb": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum": [[7, "module-ffsim.slow.contract.num_op_sum"]], "apply_diag_coulomb_evolution_in_place_num_rep_numpy() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_numpy"]], "apply_diag_coulomb_evolution_in_place_num_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_slow"]], "apply_diag_coulomb_evolution_in_place_z_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_z_rep_slow"]], "apply_givens_rotation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_givens_rotation_in_place_slow"]], "apply_num_op_sum_evolution_in_place_slow() (in module ffsim.slow.gates.num_op_sum)": [[8, "ffsim.slow.gates.num_op_sum.apply_num_op_sum_evolution_in_place_slow"]], "apply_single_column_transformation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_single_column_transformation_in_place_slow"]], "ffsim.slow.gates": [[8, "module-ffsim.slow.gates"]], "ffsim.slow.gates.diag_coulomb": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "gen_orbital_rotation_index_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.gen_orbital_rotation_index_in_place_slow"]], "expectation_squared_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.expectation_squared_diag_coulomb"]], "ffsim.trotter": [[9, "module-ffsim.trotter"]], "ffsim.trotter.qdrift": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter": [[9, "module-ffsim.trotter.trotter"]], "one_body_square_decomposition() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.one_body_square_decomposition"]], "qdrift_probabilities() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.qdrift_probabilities"]], "simulate_qdrift_double_factorized() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim.trotter.trotter)": [[9, "ffsim.trotter.trotter.simulate_trotter_double_factorized"]], "spectral_norm_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_diag_coulomb"]], "spectral_norm_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_one_body_tensor"]], "variance_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_diag_coulomb"]], "variance_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_one_body_tensor"]], "ucjoperator (class in ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.UCJOperator"]], "apply_ucj_operator() (in module ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.apply_ucj_operator"]], "diag_coulomb_mats_alpha_alpha (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_beta"]], "ffsim.variational": [[10, "module-ffsim.variational"]], "ffsim.variational.lucj": [[10, "module-ffsim.variational.lucj"]], "final_orbital_rotation (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.final_orbital_rotation"]], "from_parameters() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_t_amplitudes"]], "n_reps (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.n_reps"]], "norb (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.norb"]], "orbital_rotations (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.orbital_rotations"]], "to_parameters() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_t_amplitudes"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.html b/tutorials/01-introduction.html index 866040844..793d8097f 100644 --- a/tutorials/01-introduction.html +++ b/tutorials/01-introduction.html @@ -5,13 +5,13 @@ - Introduction to ffsim — ffsim 0.0.5 documentation + Introduction to ffsim — ffsim 0.0.6 documentation - + diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index da461b7a9..367f691d4 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.136968Z", - "iopub.status.busy": "2023-09-20T01:34:52.136627Z", - "iopub.status.idle": "2023-09-20T01:34:52.429111Z", - "shell.execute_reply": "2023-09-20T01:34:52.428582Z" + "iopub.execute_input": "2023-09-20T17:46:13.131136Z", + "iopub.status.busy": "2023-09-20T17:46:13.130880Z", + "iopub.status.idle": "2023-09-20T17:46:13.438663Z", + "shell.execute_reply": "2023-09-20T17:46:13.438042Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.432828Z", - "iopub.status.busy": "2023-09-20T01:34:52.431752Z", - "iopub.status.idle": "2023-09-20T01:34:52.436656Z", - "shell.execute_reply": "2023-09-20T01:34:52.436203Z" + "iopub.execute_input": "2023-09-20T17:46:13.442948Z", + "iopub.status.busy": "2023-09-20T17:46:13.442359Z", + "iopub.status.idle": "2023-09-20T17:46:13.447538Z", + "shell.execute_reply": "2023-09-20T17:46:13.447069Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:52.440313Z", - "iopub.status.busy": "2023-09-20T01:34:52.439379Z", - "iopub.status.idle": "2023-09-20T01:34:52.443177Z", - "shell.execute_reply": "2023-09-20T01:34:52.442736Z" + "iopub.execute_input": "2023-09-20T17:46:13.451439Z", + "iopub.status.busy": "2023-09-20T17:46:13.450378Z", + "iopub.status.idle": "2023-09-20T17:46:13.454412Z", + "shell.execute_reply": "2023-09-20T17:46:13.453962Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.html b/tutorials/02-orbital-rotation.html index 88e0cf24b..272f20440 100644 --- a/tutorials/02-orbital-rotation.html +++ b/tutorials/02-orbital-rotation.html @@ -5,13 +5,13 @@ - Orbital rotations and quadratic Hamiltonians — ffsim 0.0.5 documentation + Orbital rotations and quadratic Hamiltonians — ffsim 0.0.6 documentation - + diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 9453e4632..cb6816d59 100644 --- a/tutorials/02-orbital-rotation.ipynb +++ b/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.037186Z", - "iopub.status.busy": "2023-09-20T01:34:54.036843Z", - "iopub.status.idle": "2023-09-20T01:34:54.310698Z", - "shell.execute_reply": "2023-09-20T01:34:54.310166Z" + "iopub.execute_input": "2023-09-20T17:46:14.977269Z", + "iopub.status.busy": "2023-09-20T17:46:14.977056Z", + "iopub.status.idle": "2023-09-20T17:46:15.284786Z", + "shell.execute_reply": "2023-09-20T17:46:15.284154Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.314980Z", - "iopub.status.busy": "2023-09-20T01:34:54.313975Z", - "iopub.status.idle": "2023-09-20T01:34:54.338879Z", - "shell.execute_reply": "2023-09-20T01:34:54.338397Z" + "iopub.execute_input": "2023-09-20T17:46:15.289025Z", + "iopub.status.busy": "2023-09-20T17:46:15.287674Z", + "iopub.status.idle": "2023-09-20T17:46:15.314430Z", + "shell.execute_reply": "2023-09-20T17:46:15.313865Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.342618Z", - "iopub.status.busy": "2023-09-20T01:34:54.341703Z", - "iopub.status.idle": "2023-09-20T01:34:54.353128Z", - "shell.execute_reply": "2023-09-20T01:34:54.352653Z" + "iopub.execute_input": "2023-09-20T17:46:15.318890Z", + "iopub.status.busy": "2023-09-20T17:46:15.317903Z", + "iopub.status.idle": "2023-09-20T17:46:15.329348Z", + "shell.execute_reply": "2023-09-20T17:46:15.328828Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:54.357099Z", - "iopub.status.busy": "2023-09-20T01:34:54.355798Z", - "iopub.status.idle": "2023-09-20T01:34:54.361562Z", - "shell.execute_reply": "2023-09-20T01:34:54.361093Z" + "iopub.execute_input": "2023-09-20T17:46:15.333773Z", + "iopub.status.busy": "2023-09-20T17:46:15.332377Z", + "iopub.status.idle": "2023-09-20T17:46:15.338701Z", + "shell.execute_reply": "2023-09-20T17:46:15.338222Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index 6f79bc4a0..2809172fc 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -5,13 +5,13 @@ - Diagonal Coulomb operators and double-factorized Trotter simulation — ffsim 0.0.5 documentation + Diagonal Coulomb operators and double-factorized Trotter simulation — ffsim 0.0.6 documentation - + @@ -136,44 +136,44 @@

Double-factorized representation of the molecular Hamiltonian 
-Hartree Fock energy: -0.837796382593709
+Hartree Fock energy: -0.8377963825937088

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.

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

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9990275744083491
+Fidelity of Trotter-evolved state with exact state: 0.999027574408349

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

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

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109653
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109657

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

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

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109653
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109657

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

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

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999999336740059
+Fidelity of Trotter-evolved state with exact state: 0.9999999336740057
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 00097a483..99b3e92bf 100644 --- a/tutorials/03-double-factorized.ipynb +++ b/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:55.840954Z", - "iopub.status.busy": "2023-09-20T01:34:55.840563Z", - "iopub.status.idle": "2023-09-20T01:34:56.218443Z", - "shell.execute_reply": "2023-09-20T01:34:56.217867Z" + "iopub.execute_input": "2023-09-20T17:46:17.194975Z", + "iopub.status.busy": "2023-09-20T17:46:17.194538Z", + "iopub.status.idle": "2023-09-20T17:46:17.605270Z", + "shell.execute_reply": "2023-09-20T17:46:17.604710Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.222374Z", - "iopub.status.busy": "2023-09-20T01:34:56.221359Z", - "iopub.status.idle": "2023-09-20T01:34:56.228537Z", - "shell.execute_reply": "2023-09-20T01:34:56.228058Z" + "iopub.execute_input": "2023-09-20T17:46:17.622334Z", + "iopub.status.busy": "2023-09-20T17:46:17.621749Z", + "iopub.status.idle": "2023-09-20T17:46:17.628257Z", + "shell.execute_reply": "2023-09-20T17:46:17.627734Z" } }, "outputs": [ @@ -111,44 +111,44 @@ " [-3.07220771e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[5.23173938e-01 1.94289029e-16]\n", - " [1.94289029e-16 5.33545754e-01]]\n", + "[[[[5.23173938e-01 1.57437591e-16]\n", + " [1.57437591e-16 5.33545754e-01]]\n", "\n", - " [[1.94289029e-16 2.48240570e-01]\n", - " [2.48240570e-01 8.32667268e-17]]]\n", + " [[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]]\n", "\n", "\n", - " [[[1.94289029e-16 2.48240570e-01]\n", - " [2.48240570e-01 8.32667268e-17]]\n", + " [[[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]\n", "\n", - " [[5.33545754e-01 1.11022302e-16]\n", - " [1.11022302e-16 5.53132024e-01]]]]\n", + " [[5.33545754e-01 1.24884750e-16]\n", + " [1.24884750e-16 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 -4.05183033e-16]\n", - " [-4.59876437e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -4.25870402e-16]\n", + " [-4.76015378e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", - "[[[ 5.14653029e-001 5.33545754e-001]\n", - " [ 5.33545754e-001 5.53132024e-001]]\n", + "[[[ 5.14653029e-01 5.33545754e-01]\n", + " [ 5.33545754e-01 5.53132024e-01]]\n", "\n", - " [[ 2.48240570e-001 -2.48240570e-001]\n", - " [-2.48240570e-001 2.48240570e-001]]\n", + " [[ 2.48240570e-01 -2.48240570e-01]\n", + " [-2.48240570e-01 2.48240570e-01]]\n", "\n", - " [[ 5.96958401e-121 -7.13206008e-062]\n", - " [-7.13206008e-062 8.52090881e-003]]]\n", + " [[ 1.50800163e-59 -3.58462611e-31]\n", + " [-3.58462611e-31 8.52090881e-03]]]\n", "\n", "Orbital rotations:\n", - "[[[-1.00000000e+00 4.25128053e-15]\n", - " [ 4.25128053e-15 1.00000000e+00]]\n", + "[[[-1.00000000e+00 8.24520980e-15]\n", + " [ 8.24520980e-15 1.00000000e+00]]\n", "\n", - " [[ 7.07106781e-01 -7.07106781e-01]\n", - " [-7.07106781e-01 -7.07106781e-01]]\n", + " [[-7.07106781e-01 -7.07106781e-01]\n", + " [ 7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 2.89310728e-30 -1.00000000e+00]\n", - " [-1.00000000e+00 -2.89310728e-30]]]\n" + " [[ 6.48603030e-15 -1.00000000e+00]\n", + " [-1.00000000e+00 -6.48603030e-15]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.231096Z", - "iopub.status.busy": "2023-09-20T01:34:56.230741Z", - "iopub.status.idle": "2023-09-20T01:34:56.235201Z", - "shell.execute_reply": "2023-09-20T01:34:56.234751Z" + "iopub.execute_input": "2023-09-20T17:46:17.631023Z", + "iopub.status.busy": "2023-09-20T17:46:17.630464Z", + "iopub.status.idle": "2023-09-20T17:46:17.635183Z", + "shell.execute_reply": "2023-09-20T17:46:17.634736Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.237589Z", - "iopub.status.busy": "2023-09-20T01:34:56.237231Z", - "iopub.status.idle": "2023-09-20T01:34:56.240867Z", - "shell.execute_reply": "2023-09-20T01:34:56.240424Z" + "iopub.execute_input": "2023-09-20T17:46:17.637670Z", + "iopub.status.busy": "2023-09-20T17:46:17.637308Z", + "iopub.status.idle": "2023-09-20T17:46:17.641139Z", + "shell.execute_reply": "2023-09-20T17:46:17.640680Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.243205Z", - "iopub.status.busy": "2023-09-20T01:34:56.242855Z", - "iopub.status.idle": "2023-09-20T01:34:56.247340Z", - "shell.execute_reply": "2023-09-20T01:34:56.246908Z" + "iopub.execute_input": "2023-09-20T17:46:17.643737Z", + "iopub.status.busy": "2023-09-20T17:46:17.643196Z", + "iopub.status.idle": "2023-09-20T17:46:17.647995Z", + "shell.execute_reply": "2023-09-20T17:46:17.647549Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.837796382593709\n" + "Hartree Fock energy: -0.8377963825937088\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.249736Z", - "iopub.status.busy": "2023-09-20T01:34:56.249390Z", - "iopub.status.idle": "2023-09-20T01:34:56.258321Z", - "shell.execute_reply": "2023-09-20T01:34:56.257831Z" + "iopub.execute_input": "2023-09-20T17:46:17.650603Z", + "iopub.status.busy": "2023-09-20T17:46:17.650030Z", + "iopub.status.idle": "2023-09-20T17:46:17.662198Z", + "shell.execute_reply": "2023-09-20T17:46:17.661755Z" } }, "outputs": [ @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.260674Z", - "iopub.status.busy": "2023-09-20T01:34:56.260322Z", - "iopub.status.idle": "2023-09-20T01:34:56.267335Z", - "shell.execute_reply": "2023-09-20T01:34:56.266865Z" + "iopub.execute_input": "2023-09-20T17:46:17.664757Z", + "iopub.status.busy": "2023-09-20T17:46:17.664216Z", + "iopub.status.idle": "2023-09-20T17:46:17.671931Z", + "shell.execute_reply": "2023-09-20T17:46:17.671466Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9990275744083491\n" + "Fidelity of Trotter-evolved state with exact state: 0.999027574408349\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.269551Z", - "iopub.status.busy": "2023-09-20T01:34:56.269374Z", - "iopub.status.idle": "2023-09-20T01:34:56.303345Z", - "shell.execute_reply": "2023-09-20T01:34:56.302913Z" + "iopub.execute_input": "2023-09-20T17:46:17.674637Z", + "iopub.status.busy": "2023-09-20T17:46:17.674119Z", + "iopub.status.idle": "2023-09-20T17:46:17.715452Z", + "shell.execute_reply": "2023-09-20T17:46:17.714903Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.305778Z", - "iopub.status.busy": "2023-09-20T01:34:56.305495Z", - "iopub.status.idle": "2023-09-20T01:34:56.333099Z", - "shell.execute_reply": "2023-09-20T01:34:56.332671Z" + "iopub.execute_input": "2023-09-20T17:46:17.718205Z", + "iopub.status.busy": "2023-09-20T17:46:17.717998Z", + "iopub.status.idle": "2023-09-20T17:46:17.752827Z", + "shell.execute_reply": "2023-09-20T17:46:17.752049Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109653\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-20T01:34:56.336145Z", - "iopub.status.busy": "2023-09-20T01:34:56.335857Z", - "iopub.status.idle": "2023-09-20T01:34:56.347760Z", - "shell.execute_reply": "2023-09-20T01:34:56.347303Z" + "iopub.execute_input": "2023-09-20T17:46:17.755461Z", + "iopub.status.busy": "2023-09-20T17:46:17.755203Z", + "iopub.status.idle": "2023-09-20T17:46:17.770614Z", + "shell.execute_reply": "2023-09-20T17:46:17.769998Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740059\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740057\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index dff044635..40530e2e6 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -5,13 +5,13 @@ - The local unitary cluster Jastrow (LUCJ) ansatz — ffsim 0.0.5 documentation + The local unitary cluster Jastrow (LUCJ) ansatz — ffsim 0.0.6 documentation - + @@ -125,8 +125,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -0.970773076716434  E_corr = -0.1329766941227252
-Energy at initialialization: -0.9696246123746335
+E(CCSD) = -0.9707730767164341  E_corr = -0.1329766941227253
+Energy at initialialization: -0.9696246123746332

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

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

The unitary cluster Jastrow (UCJ) ansatz - Tutorials — ffsim 0.0.5 documentation + Tutorials — ffsim 0.0.6 documentation - +