diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index a4be1ada6..b2ddaa4ed 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 f56d30e9c..b793f492f 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": "2023-09-19T23:56:17.922295Z", - "iopub.status.busy": "2023-09-19T23:56:17.921869Z", - "iopub.status.idle": "2023-09-19T23:56:18.308118Z", - "shell.execute_reply": "2023-09-19T23:56:18.307436Z" + "iopub.execute_input": "2023-09-20T00:05:00.720118Z", + "iopub.status.busy": "2023-09-20T00:05:00.719692Z", + "iopub.status.idle": "2023-09-20T00:05:01.106493Z", + "shell.execute_reply": "2023-09-20T00:05:01.105581Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:18.313652Z", - "iopub.status.busy": "2023-09-19T23:56:18.312328Z", - "iopub.status.idle": "2023-09-19T23:56:18.318345Z", - "shell.execute_reply": "2023-09-19T23:56:18.317796Z" + "iopub.execute_input": "2023-09-20T00:05:01.111714Z", + "iopub.status.busy": "2023-09-20T00:05:01.110229Z", + "iopub.status.idle": "2023-09-20T00:05:01.116809Z", + "shell.execute_reply": "2023-09-20T00:05:01.116084Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:18.323021Z", - "iopub.status.busy": "2023-09-19T23:56:18.321940Z", - "iopub.status.idle": "2023-09-19T23:56:18.326450Z", - "shell.execute_reply": "2023-09-19T23:56:18.325912Z" + "iopub.execute_input": "2023-09-20T00:05:01.121897Z", + "iopub.status.busy": "2023-09-20T00:05:01.120737Z", + "iopub.status.idle": "2023-09-20T00:05:01.125776Z", + "shell.execute_reply": "2023-09-20T00:05:01.125120Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index e5baa843f..5c842a451 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": "2023-09-19T23:56:20.206287Z", - "iopub.status.busy": "2023-09-19T23:56:20.206027Z", - "iopub.status.idle": "2023-09-19T23:56:20.581716Z", - "shell.execute_reply": "2023-09-19T23:56:20.581023Z" + "iopub.execute_input": "2023-09-20T00:05:03.069372Z", + "iopub.status.busy": "2023-09-20T00:05:03.069107Z", + "iopub.status.idle": "2023-09-20T00:05:03.452353Z", + "shell.execute_reply": "2023-09-20T00:05:03.451534Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.586859Z", - "iopub.status.busy": "2023-09-19T23:56:20.585517Z", - "iopub.status.idle": "2023-09-19T23:56:20.644042Z", - "shell.execute_reply": "2023-09-19T23:56:20.643408Z" + "iopub.execute_input": "2023-09-20T00:05:03.457501Z", + "iopub.status.busy": "2023-09-20T00:05:03.456811Z", + "iopub.status.idle": "2023-09-20T00:05:03.494792Z", + "shell.execute_reply": "2023-09-20T00:05:03.493843Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.650601Z", - "iopub.status.busy": "2023-09-19T23:56:20.648651Z", - "iopub.status.idle": "2023-09-19T23:56:20.672959Z", - "shell.execute_reply": "2023-09-19T23:56:20.672309Z" + "iopub.execute_input": "2023-09-20T00:05:03.500071Z", + "iopub.status.busy": "2023-09-20T00:05:03.499506Z", + "iopub.status.idle": "2023-09-20T00:05:03.516057Z", + "shell.execute_reply": "2023-09-20T00:05:03.515261Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.679100Z", - "iopub.status.busy": "2023-09-19T23:56:20.677353Z", - "iopub.status.idle": "2023-09-19T23:56:20.684893Z", - "shell.execute_reply": "2023-09-19T23:56:20.684328Z" + "iopub.execute_input": "2023-09-20T00:05:03.522207Z", + "iopub.status.busy": "2023-09-20T00:05:03.520026Z", + "iopub.status.idle": "2023-09-20T00:05:03.529057Z", + "shell.execute_reply": "2023-09-20T00:05:03.528223Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 9d62ac8aa..0fc621fd0 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": "2023-09-19T23:56:22.779232Z", - "iopub.status.busy": "2023-09-19T23:56:22.778748Z", - "iopub.status.idle": "2023-09-19T23:56:23.286536Z", - "shell.execute_reply": "2023-09-19T23:56:23.285853Z" + "iopub.execute_input": "2023-09-20T00:05:05.425574Z", + "iopub.status.busy": "2023-09-20T00:05:05.425235Z", + "iopub.status.idle": "2023-09-20T00:05:05.925194Z", + "shell.execute_reply": "2023-09-20T00:05:05.924352Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.298021Z", - "iopub.status.busy": "2023-09-19T23:56:23.297170Z", - "iopub.status.idle": "2023-09-19T23:56:23.304731Z", - "shell.execute_reply": "2023-09-19T23:56:23.304148Z" + "iopub.execute_input": "2023-09-20T00:05:05.944318Z", + "iopub.status.busy": "2023-09-20T00:05:05.943614Z", + "iopub.status.idle": "2023-09-20T00:05:05.951906Z", + "shell.execute_reply": "2023-09-20T00:05:05.951232Z" } }, "outputs": [ @@ -107,28 +107,28 @@ "Original representation\n", "-----------------------\n", "One-body tensor:\n", - "[[-8.27478830e-01 -2.66405155e-16]\n", - " [-3.07220771e-16 -6.77238770e-01]]\n", + "[[-8.27478830e-01 1.69963606e-16]\n", + " [ 2.27557343e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[5.23173938e-01 1.57437591e-16]\n", - " [1.57437591e-16 5.33545754e-01]]\n", + "[[[[ 5.23173938e-01 -1.85221301e-16]\n", + " [-1.85221301e-16 5.33545754e-01]]\n", "\n", - " [[2.12704463e-16 2.48240570e-01]\n", - " [2.48240570e-01 1.61492903e-16]]]\n", + " [[-1.60188973e-16 2.48240570e-01]\n", + " [ 2.48240570e-01 -4.63466523e-17]]]\n", "\n", "\n", - " [[[2.12704463e-16 2.48240570e-01]\n", - " [2.48240570e-01 1.61492903e-16]]\n", + " [[[-1.60188973e-16 2.48240570e-01]\n", + " [ 2.48240570e-01 -4.63466523e-17]]\n", "\n", - " [[5.33545754e-01 1.24884750e-16]\n", - " [1.24884750e-16 5.53132024e-01]]]]\n", + " [[ 5.33545754e-01 -6.67297191e-18]\n", + " [-6.67297191e-18 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 -4.25870402e-16]\n", - " [-4.76015378e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 2.85747582e-16]\n", + " [ 3.10988315e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", "[[[ 5.14653029e-01 5.33545754e-01]\n", @@ -137,18 +137,18 @@ " [[ 2.48240570e-01 -2.48240570e-01]\n", " [-2.48240570e-01 2.48240570e-01]]\n", "\n", - " [[ 1.50800163e-59 -3.58462611e-31]\n", - " [-3.58462611e-31 8.52090881e-03]]]\n", + " [[ 1.44655364e-30 -1.11022302e-16]\n", + " [-1.11022302e-16 8.52090881e-03]]]\n", "\n", "Orbital rotations:\n", - "[[[-1.00000000e+00 8.24520980e-15]\n", - " [ 8.24520980e-15 1.00000000e+00]]\n", + "[[[ 1.00000000e+00 0.00000000e+00]\n", + " [ 0.00000000e+00 1.00000000e+00]]\n", "\n", " [[-7.07106781e-01 -7.07106781e-01]\n", " [ 7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 6.48603030e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 -6.48603030e-15]]]\n" + " [[ 2.93775326e-15 -1.00000000e+00]\n", + " [-1.00000000e+00 -2.93775326e-15]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.308253Z", - "iopub.status.busy": "2023-09-19T23:56:23.307857Z", - "iopub.status.idle": "2023-09-19T23:56:23.313471Z", - "shell.execute_reply": "2023-09-19T23:56:23.312914Z" + "iopub.execute_input": "2023-09-20T00:05:05.955072Z", + "iopub.status.busy": "2023-09-20T00:05:05.954538Z", + "iopub.status.idle": "2023-09-20T00:05:05.960683Z", + "shell.execute_reply": "2023-09-20T00:05:05.960023Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.319022Z", - "iopub.status.busy": "2023-09-19T23:56:23.318362Z", - "iopub.status.idle": "2023-09-19T23:56:23.323079Z", - "shell.execute_reply": "2023-09-19T23:56:23.322524Z" + "iopub.execute_input": "2023-09-20T00:05:05.964040Z", + "iopub.status.busy": "2023-09-20T00:05:05.963597Z", + "iopub.status.idle": "2023-09-20T00:05:05.968188Z", + "shell.execute_reply": "2023-09-20T00:05:05.967549Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.326628Z", - "iopub.status.busy": "2023-09-19T23:56:23.325955Z", - "iopub.status.idle": "2023-09-19T23:56:23.332135Z", - "shell.execute_reply": "2023-09-19T23:56:23.331556Z" + "iopub.execute_input": "2023-09-20T00:05:05.971193Z", + "iopub.status.busy": "2023-09-20T00:05:05.970801Z", + "iopub.status.idle": "2023-09-20T00:05:05.976950Z", + "shell.execute_reply": "2023-09-20T00:05:05.976125Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.8377963825937088\n" + "Hartree Fock energy: -0.8377963825937086\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.335472Z", - "iopub.status.busy": "2023-09-19T23:56:23.334855Z", - "iopub.status.idle": "2023-09-19T23:56:23.349419Z", - "shell.execute_reply": "2023-09-19T23:56:23.348575Z" + "iopub.execute_input": "2023-09-20T00:05:05.981755Z", + "iopub.status.busy": "2023-09-20T00:05:05.981045Z", + "iopub.status.idle": "2023-09-20T00:05:05.995444Z", + "shell.execute_reply": "2023-09-20T00:05:05.994599Z" } }, "outputs": [ @@ -378,7 +378,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n" + "Fidelity of evolved state w.r.t. initial state: 0.9696296369955067\n" ] } ], @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.353728Z", - "iopub.status.busy": "2023-09-19T23:56:23.352931Z", - "iopub.status.idle": "2023-09-19T23:56:23.366920Z", - "shell.execute_reply": "2023-09-19T23:56:23.366250Z" + "iopub.execute_input": "2023-09-20T00:05:05.998882Z", + "iopub.status.busy": "2023-09-20T00:05:05.998635Z", + "iopub.status.idle": "2023-09-20T00:05:06.010620Z", + "shell.execute_reply": "2023-09-20T00:05:06.009917Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.999027574408349\n" + "Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.370425Z", - "iopub.status.busy": "2023-09-19T23:56:23.370162Z", - "iopub.status.idle": "2023-09-19T23:56:23.423109Z", - "shell.execute_reply": "2023-09-19T23:56:23.421949Z" + "iopub.execute_input": "2023-09-20T00:05:06.013958Z", + "iopub.status.busy": "2023-09-20T00:05:06.013670Z", + "iopub.status.idle": "2023-09-20T00:05:06.075118Z", + "shell.execute_reply": "2023-09-20T00:05:06.073850Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.426865Z", - "iopub.status.busy": "2023-09-19T23:56:23.426540Z", - "iopub.status.idle": "2023-09-19T23:56:23.468797Z", - "shell.execute_reply": "2023-09-19T23:56:23.467621Z" + "iopub.execute_input": "2023-09-20T00:05:06.078459Z", + "iopub.status.busy": "2023-09-20T00:05:06.078233Z", + "iopub.status.idle": "2023-09-20T00:05:06.124318Z", + "shell.execute_reply": "2023-09-20T00:05:06.123220Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.472047Z", - "iopub.status.busy": "2023-09-19T23:56:23.471784Z", - "iopub.status.idle": "2023-09-19T23:56:23.491543Z", - "shell.execute_reply": "2023-09-19T23:56:23.490523Z" + "iopub.execute_input": "2023-09-20T00:05:06.127511Z", + "iopub.status.busy": "2023-09-20T00:05:06.127288Z", + "iopub.status.idle": "2023-09-20T00:05:06.148661Z", + "shell.execute_reply": "2023-09-20T00:05:06.147469Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740057\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index 02561747c..b2330be06 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": "2023-09-19T23:56:26.039029Z", - "iopub.status.busy": "2023-09-19T23:56:26.038434Z", - "iopub.status.idle": "2023-09-19T23:56:26.529275Z", - "shell.execute_reply": "2023-09-19T23:56:26.528595Z" + "iopub.execute_input": "2023-09-20T00:05:08.743826Z", + "iopub.status.busy": "2023-09-20T00:05:08.743391Z", + "iopub.status.idle": "2023-09-20T00:05:09.219426Z", + "shell.execute_reply": "2023-09-20T00:05:09.218566Z" } }, "outputs": [ @@ -80,10 +80,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:26.533746Z", - "iopub.status.busy": "2023-09-19T23:56:26.533145Z", - "iopub.status.idle": "2023-09-19T23:56:26.790309Z", - "shell.execute_reply": "2023-09-19T23:56:26.789688Z" + "iopub.execute_input": "2023-09-20T00:05:09.223668Z", + "iopub.status.busy": "2023-09-20T00:05:09.223072Z", + "iopub.status.idle": "2023-09-20T00:05:09.395075Z", + "shell.execute_reply": "2023-09-20T00:05:09.393800Z" } }, "outputs": [ @@ -91,14 +91,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -0.9707730767164341 E_corr = -0.1329766941227253\n" + "E(CCSD) = -0.9707730767165441 E_corr = -0.1329766941228354\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -0.9696246123746332\n" + "Energy at initialialization: -0.9696246123746104\n" ] } ], @@ -145,10 +145,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:26.794202Z", - "iopub.status.busy": "2023-09-19T23:56:26.793944Z", - "iopub.status.idle": "2023-09-19T23:56:26.982537Z", - "shell.execute_reply": "2023-09-19T23:56:26.981876Z" + "iopub.execute_input": "2023-09-20T00:05:09.399729Z", + "iopub.status.busy": "2023-09-20T00:05:09.399466Z", + "iopub.status.idle": "2023-09-20T00:05:09.603387Z", + "shell.execute_reply": "2023-09-20T00:05:09.602658Z" } }, "outputs": [ @@ -160,15 +160,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.9707730753913614\n", + " fun: -0.9707730753914435\n", " x: [-2.678e-01 2.678e-01 ... -1.970e+00 -1.970e+00]\n", " nit: 2\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", + " jac: [ 0.000e+00 0.000e+00 ... 7.451e-08 -8.941e-08]\n", + " hess_inv: [[ 1.000e+00 0.000e+00 ... -1.374e-12 4.036e-13]\n", " [ 0.000e+00 1.000e+00 ... 0.000e+00 0.000e+00]\n", " ...\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", + " [-1.374e-12 0.000e+00 ... 1.000e+00 3.571e-13]\n", + " [ 4.036e-13 0.000e+00 ... 3.571e-13 1.000e+00]]\n", " nfev: 63\n", " njev: 3\n" ] @@ -222,10 +222,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:26.985931Z", - "iopub.status.busy": "2023-09-19T23:56:26.985520Z", - "iopub.status.idle": "2023-09-19T23:56:27.192106Z", - "shell.execute_reply": "2023-09-19T23:56:27.191489Z" + "iopub.execute_input": "2023-09-20T00:05:09.608702Z", + "iopub.status.busy": "2023-09-20T00:05:09.607433Z", + "iopub.status.idle": "2023-09-20T00:05:09.846442Z", + "shell.execute_reply": "2023-09-20T00:05:09.845699Z" } }, "outputs": [ @@ -237,15 +237,15 @@ " message: Optimization terminated successfully.\n", " success: True\n", " status: 0\n", - " fun: -0.9707730754179815\n", + " fun: -0.9707730754179811\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 ... -4.470e-08 -2.980e-08]\n", + " jac: [ 0.000e+00 0.000e+00 ... 7.451e-09 -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 -6.132e-10]\n", - " [ 0.000e+00 0.000e+00 ... -6.132e-10 1.000e+00]]\n", + " [ 0.000e+00 0.000e+00 ... 1.000e+00 1.790e-10]\n", + " [ 0.000e+00 0.000e+00 ... 1.790e-10 1.000e+00]]\n", " nfev: 75\n", " njev: 5\n" ] diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index 09a268958..a931e388b 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 34d6b2460..7e4655065 100644 Binary files a/.doctrees/tutorials/04-lucj.doctree and b/.doctrees/tutorials/04-lucj.doctree differ diff --git a/_modules/ffsim/slow/gates/diag_coulomb.html b/_modules/ffsim/slow/gates/diag_coulomb.html index 98d3bb7d7..a1e99e120 100644 --- a/_modules/ffsim/slow/gates/diag_coulomb.html +++ b/_modules/ffsim/slow/gates/diag_coulomb.html @@ -171,7 +171,7 @@

Source code for ffsim.slow.gates.diag_coulomb

nelec=nelec, copy=False, ) - orbitals = [set() for _ in range(2)] + orbitals = [set(), set()] orbitals[sigma].add(i) orbitals[1 - sigma].add(j) _apply_phase_shift( diff --git a/searchindex.js b/searchindex.js index 91e4e7a3b..511b7cc69 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", "api/generated/ffsim.slow", "api/generated/ffsim.slow.contract", "api/generated/ffsim.slow.gates", "api/generated/ffsim.trotter", "api/generated/ffsim.variational", "api/generated/modules", "api/index", "index", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/index"], "filenames": ["api/generated/ffsim.rst", "api/generated/ffsim.contract.rst", "api/generated/ffsim.gates.rst", 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double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, "Implementing-Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "The local unitary cluster Jastrow (LUCJ) ansatz": [[17, "The-local-unitary-cluster-Jastrow-(LUCJ)-ansatz"], [17, "id1"]], "The unitary cluster Jastrow (UCJ) ansatz": [[17, "The-unitary-cluster-Jastrow-(UCJ)-ansatz"]], "Tutorials": [[18, "tutorials"]]}, "indexentries": {"moleculardata (class in ffsim.molecular_data)": [[0, "ffsim.molecular_data.MolecularData"]], 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"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, 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"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 diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index f56d30e9c..b793f492f 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:17.922295Z", - "iopub.status.busy": "2023-09-19T23:56:17.921869Z", - "iopub.status.idle": "2023-09-19T23:56:18.308118Z", - "shell.execute_reply": "2023-09-19T23:56:18.307436Z" + "iopub.execute_input": "2023-09-20T00:05:00.720118Z", + "iopub.status.busy": "2023-09-20T00:05:00.719692Z", + "iopub.status.idle": "2023-09-20T00:05:01.106493Z", + "shell.execute_reply": "2023-09-20T00:05:01.105581Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:18.313652Z", - "iopub.status.busy": "2023-09-19T23:56:18.312328Z", - "iopub.status.idle": "2023-09-19T23:56:18.318345Z", - "shell.execute_reply": "2023-09-19T23:56:18.317796Z" + "iopub.execute_input": "2023-09-20T00:05:01.111714Z", + "iopub.status.busy": "2023-09-20T00:05:01.110229Z", + "iopub.status.idle": "2023-09-20T00:05:01.116809Z", + "shell.execute_reply": "2023-09-20T00:05:01.116084Z" } }, "outputs": [], @@ -92,10 +92,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:18.323021Z", - "iopub.status.busy": "2023-09-19T23:56:18.321940Z", - "iopub.status.idle": "2023-09-19T23:56:18.326450Z", - "shell.execute_reply": "2023-09-19T23:56:18.325912Z" + "iopub.execute_input": "2023-09-20T00:05:01.121897Z", + "iopub.status.busy": "2023-09-20T00:05:01.120737Z", + "iopub.status.idle": "2023-09-20T00:05:01.125776Z", + "shell.execute_reply": "2023-09-20T00:05:01.125120Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index e5baa843f..5c842a451 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": "2023-09-19T23:56:20.206287Z", - "iopub.status.busy": "2023-09-19T23:56:20.206027Z", - "iopub.status.idle": "2023-09-19T23:56:20.581716Z", - "shell.execute_reply": "2023-09-19T23:56:20.581023Z" + "iopub.execute_input": "2023-09-20T00:05:03.069372Z", + "iopub.status.busy": "2023-09-20T00:05:03.069107Z", + "iopub.status.idle": "2023-09-20T00:05:03.452353Z", + "shell.execute_reply": "2023-09-20T00:05:03.451534Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.586859Z", - "iopub.status.busy": "2023-09-19T23:56:20.585517Z", - "iopub.status.idle": "2023-09-19T23:56:20.644042Z", - "shell.execute_reply": "2023-09-19T23:56:20.643408Z" + "iopub.execute_input": "2023-09-20T00:05:03.457501Z", + "iopub.status.busy": "2023-09-20T00:05:03.456811Z", + "iopub.status.idle": "2023-09-20T00:05:03.494792Z", + "shell.execute_reply": "2023-09-20T00:05:03.493843Z" } }, "outputs": [], @@ -160,10 +160,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.650601Z", - "iopub.status.busy": "2023-09-19T23:56:20.648651Z", - "iopub.status.idle": "2023-09-19T23:56:20.672959Z", - "shell.execute_reply": "2023-09-19T23:56:20.672309Z" + "iopub.execute_input": "2023-09-20T00:05:03.500071Z", + "iopub.status.busy": "2023-09-20T00:05:03.499506Z", + "iopub.status.idle": "2023-09-20T00:05:03.516057Z", + "shell.execute_reply": "2023-09-20T00:05:03.515261Z" } }, "outputs": [], @@ -203,10 +203,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:20.679100Z", - "iopub.status.busy": "2023-09-19T23:56:20.677353Z", - "iopub.status.idle": "2023-09-19T23:56:20.684893Z", - "shell.execute_reply": "2023-09-19T23:56:20.684328Z" + "iopub.execute_input": "2023-09-20T00:05:03.522207Z", + "iopub.status.busy": "2023-09-20T00:05:03.520026Z", + "iopub.status.idle": "2023-09-20T00:05:03.529057Z", + "shell.execute_reply": "2023-09-20T00:05:03.528223Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index 8b6da9752..f4dd9cae4 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -132,28 +132,28 @@

Double-factorized representation of the molecular Hamiltonian

@@ -297,7 +297,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Hartree Fock energy: -0.8377963825937088
+Hartree Fock energy: -0.8377963825937086

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

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

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

Now, let’s test our implementation.

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

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.999027574408349
+Fidelity of Trotter-evolved state with exact state: 0.9990275744083494

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: 0.9999906233109657
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109681

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: 0.9999906233109657
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109681

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: 0.9999999336740057
+Fidelity of Trotter-evolved state with exact state: 0.9999999336740071
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 9d62ac8aa..0fc621fd0 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": "2023-09-19T23:56:22.779232Z", - "iopub.status.busy": "2023-09-19T23:56:22.778748Z", - "iopub.status.idle": "2023-09-19T23:56:23.286536Z", - "shell.execute_reply": "2023-09-19T23:56:23.285853Z" + "iopub.execute_input": "2023-09-20T00:05:05.425574Z", + "iopub.status.busy": "2023-09-20T00:05:05.425235Z", + "iopub.status.idle": "2023-09-20T00:05:05.925194Z", + "shell.execute_reply": "2023-09-20T00:05:05.924352Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.298021Z", - "iopub.status.busy": "2023-09-19T23:56:23.297170Z", - "iopub.status.idle": "2023-09-19T23:56:23.304731Z", - "shell.execute_reply": "2023-09-19T23:56:23.304148Z" + "iopub.execute_input": "2023-09-20T00:05:05.944318Z", + "iopub.status.busy": "2023-09-20T00:05:05.943614Z", + "iopub.status.idle": "2023-09-20T00:05:05.951906Z", + "shell.execute_reply": "2023-09-20T00:05:05.951232Z" } }, "outputs": [ @@ -107,28 +107,28 @@ "Original representation\n", "-----------------------\n", "One-body tensor:\n", - "[[-8.27478830e-01 -2.66405155e-16]\n", - " [-3.07220771e-16 -6.77238770e-01]]\n", + "[[-8.27478830e-01 1.69963606e-16]\n", + " [ 2.27557343e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[5.23173938e-01 1.57437591e-16]\n", - " [1.57437591e-16 5.33545754e-01]]\n", + "[[[[ 5.23173938e-01 -1.85221301e-16]\n", + " [-1.85221301e-16 5.33545754e-01]]\n", "\n", - " [[2.12704463e-16 2.48240570e-01]\n", - " [2.48240570e-01 1.61492903e-16]]]\n", + " [[-1.60188973e-16 2.48240570e-01]\n", + " [ 2.48240570e-01 -4.63466523e-17]]]\n", "\n", "\n", - " [[[2.12704463e-16 2.48240570e-01]\n", - " [2.48240570e-01 1.61492903e-16]]\n", + " [[[-1.60188973e-16 2.48240570e-01]\n", + " [ 2.48240570e-01 -4.63466523e-17]]\n", "\n", - " [[5.33545754e-01 1.24884750e-16]\n", - " [1.24884750e-16 5.53132024e-01]]]]\n", + " [[ 5.33545754e-01 -6.67297191e-18]\n", + " [-6.67297191e-18 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 -4.25870402e-16]\n", - " [-4.76015378e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 2.85747582e-16]\n", + " [ 3.10988315e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", "[[[ 5.14653029e-01 5.33545754e-01]\n", @@ -137,18 +137,18 @@ " [[ 2.48240570e-01 -2.48240570e-01]\n", " [-2.48240570e-01 2.48240570e-01]]\n", "\n", - " [[ 1.50800163e-59 -3.58462611e-31]\n", - " [-3.58462611e-31 8.52090881e-03]]]\n", + " [[ 1.44655364e-30 -1.11022302e-16]\n", + " [-1.11022302e-16 8.52090881e-03]]]\n", "\n", "Orbital rotations:\n", - "[[[-1.00000000e+00 8.24520980e-15]\n", - " [ 8.24520980e-15 1.00000000e+00]]\n", + "[[[ 1.00000000e+00 0.00000000e+00]\n", + " [ 0.00000000e+00 1.00000000e+00]]\n", "\n", " [[-7.07106781e-01 -7.07106781e-01]\n", " [ 7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 6.48603030e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 -6.48603030e-15]]]\n" + " [[ 2.93775326e-15 -1.00000000e+00]\n", + " [-1.00000000e+00 -2.93775326e-15]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.308253Z", - "iopub.status.busy": "2023-09-19T23:56:23.307857Z", - "iopub.status.idle": "2023-09-19T23:56:23.313471Z", - "shell.execute_reply": "2023-09-19T23:56:23.312914Z" + "iopub.execute_input": "2023-09-20T00:05:05.955072Z", + "iopub.status.busy": "2023-09-20T00:05:05.954538Z", + "iopub.status.idle": "2023-09-20T00:05:05.960683Z", + "shell.execute_reply": "2023-09-20T00:05:05.960023Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.319022Z", - "iopub.status.busy": "2023-09-19T23:56:23.318362Z", - "iopub.status.idle": "2023-09-19T23:56:23.323079Z", - "shell.execute_reply": "2023-09-19T23:56:23.322524Z" + "iopub.execute_input": "2023-09-20T00:05:05.964040Z", + "iopub.status.busy": "2023-09-20T00:05:05.963597Z", + "iopub.status.idle": "2023-09-20T00:05:05.968188Z", + "shell.execute_reply": "2023-09-20T00:05:05.967549Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.326628Z", - "iopub.status.busy": "2023-09-19T23:56:23.325955Z", - "iopub.status.idle": "2023-09-19T23:56:23.332135Z", - "shell.execute_reply": "2023-09-19T23:56:23.331556Z" + "iopub.execute_input": "2023-09-20T00:05:05.971193Z", + "iopub.status.busy": "2023-09-20T00:05:05.970801Z", + "iopub.status.idle": "2023-09-20T00:05:05.976950Z", + "shell.execute_reply": "2023-09-20T00:05:05.976125Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.8377963825937088\n" + "Hartree Fock energy: -0.8377963825937086\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.335472Z", - "iopub.status.busy": "2023-09-19T23:56:23.334855Z", - "iopub.status.idle": "2023-09-19T23:56:23.349419Z", - "shell.execute_reply": "2023-09-19T23:56:23.348575Z" + "iopub.execute_input": "2023-09-20T00:05:05.981755Z", + "iopub.status.busy": "2023-09-20T00:05:05.981045Z", + "iopub.status.idle": "2023-09-20T00:05:05.995444Z", + "shell.execute_reply": "2023-09-20T00:05:05.994599Z" } }, "outputs": [ @@ -378,7 +378,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n" + "Fidelity of evolved state w.r.t. initial state: 0.9696296369955067\n" ] } ], @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.353728Z", - "iopub.status.busy": "2023-09-19T23:56:23.352931Z", - "iopub.status.idle": "2023-09-19T23:56:23.366920Z", - "shell.execute_reply": "2023-09-19T23:56:23.366250Z" + "iopub.execute_input": "2023-09-20T00:05:05.998882Z", + "iopub.status.busy": "2023-09-20T00:05:05.998635Z", + "iopub.status.idle": "2023-09-20T00:05:06.010620Z", + "shell.execute_reply": "2023-09-20T00:05:06.009917Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.999027574408349\n" + "Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.370425Z", - "iopub.status.busy": "2023-09-19T23:56:23.370162Z", - "iopub.status.idle": "2023-09-19T23:56:23.423109Z", - "shell.execute_reply": "2023-09-19T23:56:23.421949Z" + "iopub.execute_input": "2023-09-20T00:05:06.013958Z", + "iopub.status.busy": "2023-09-20T00:05:06.013670Z", + "iopub.status.idle": "2023-09-20T00:05:06.075118Z", + "shell.execute_reply": "2023-09-20T00:05:06.073850Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.426865Z", - "iopub.status.busy": "2023-09-19T23:56:23.426540Z", - "iopub.status.idle": "2023-09-19T23:56:23.468797Z", - "shell.execute_reply": "2023-09-19T23:56:23.467621Z" + "iopub.execute_input": "2023-09-20T00:05:06.078459Z", + "iopub.status.busy": "2023-09-20T00:05:06.078233Z", + "iopub.status.idle": "2023-09-20T00:05:06.124318Z", + "shell.execute_reply": "2023-09-20T00:05:06.123220Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-19T23:56:23.472047Z", - "iopub.status.busy": "2023-09-19T23:56:23.471784Z", - "iopub.status.idle": "2023-09-19T23:56:23.491543Z", - "shell.execute_reply": "2023-09-19T23:56:23.490523Z" + "iopub.execute_input": "2023-09-20T00:05:06.127511Z", + "iopub.status.busy": "2023-09-20T00:05:06.127288Z", + "iopub.status.idle": "2023-09-20T00:05:06.148661Z", + "shell.execute_reply": "2023-09-20T00:05:06.147469Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740057\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 8931af849..97e5c39de 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -125,8 +125,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -0.9707730767164341  E_corr = -0.1329766941227253
-Energy at initialialization: -0.9696246123746332
+E(CCSD) = -0.9707730767165441  E_corr = -0.1329766941228354
+Energy at initialialization: -0.9696246123746104

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