From e1d8f44023b8c86038aa5ae8fc6d27b905c2a408 Mon Sep 17 00:00:00 2001 From: kevinsung Date: Wed, 20 Sep 2023 00:05:14 +0000 Subject: [PATCH] deploy: e799a70655b57f21160d0623d48462d4561c4bd6 --- .doctrees/environment.pickle | Bin 1451035 -> 1451126 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 24 ++-- .../tutorials/02-orbital-rotation.ipynb | 32 ++--- .../tutorials/03-double-factorized.ipynb | 128 +++++++++--------- .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 54 ++++---- .../tutorials/03-double-factorized.doctree | Bin 54253 -> 54355 bytes .doctrees/tutorials/04-lucj.doctree | Bin 39076 -> 39076 bytes _modules/ffsim/slow/gates/diag_coulomb.html | 2 +- searchindex.js | 2 +- tutorials/01-introduction.ipynb | 24 ++-- tutorials/02-orbital-rotation.ipynb | 32 ++--- tutorials/03-double-factorized.html | 48 +++---- tutorials/03-double-factorized.ipynb | 128 +++++++++--------- tutorials/04-lucj.html | 22 +-- tutorials/04-lucj.ipynb | 54 ++++---- 15 files changed, 275 insertions(+), 275 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z=NnRFST};KHo03o;m2imHgnJS3n0~C;!w~K&ih>#H)}ZNgpTdq&%uvk3C;SrdqwMs zjczK@WLCQm2oE6T)4)nV2&Dsh=0Tvf)&6K{yw+cs{eyc! zH|D9JvREE70pxg7FNM~Gy8~x1<@UhgYj+5K9+rAbAki&b>(Z6LAxo?#*e}9~JiZpa zOw%BS zReEx8wuLjyUMj3hxAas}WEPxR_EKc*Y6+A5#0lNUSTr)BU6y66i4A;b)Y!nBz+oc; z$L5ZFH?Mgl8a&97DEyUUImKAW$&mwlHa$bWfX&)oC|t_5d?9BFg^%(q4n4KG3VSlO zX#<-v*o2I+#OHP-#n2+y80ias&0#~NTtCy PQsf1X^388py2k%MJ+fg~ 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 09a268958470c4732d6de095e733545c64265237..a931e388b91cf01d3304381ae3d23c1ff27e9092 100644 GIT binary patch delta 3122 zcmeHJy=zlZ6mQbR#1NzkCIzv%gM(W0dcW^`6{R{!p*S>P$p;i6TC7@eDxJF6X0Qr5 zak6Pi2UE3+q)QAq)w-yII_oA%(SM+W-rM)I=?6GR@`m&E?(f`l@8Ng2KdPM{mpg;g z!AF-qy$GiIe4~)=%l05*Nym{)Vwq18nTwzdq83#`D8?CJo)kz}lo7=oX6KWbpd_(u zK`CLFco2j#yMhQF@OYOFN=$6qQOvAFP{BtXou1p2W1+B{j$4v(DFro)R4$i`M06Dy zlX4F_`%kpSYOt=EF~Nlr+}%W4Qc*_{$JA`=W15SK!Lb=k|`H^;G|CfhR ztuQ!u)+Zr0b56_D%zO9@aXphmFfg0aHiFgJd-_j*0sCZayzu0pPr;Gm6)kTRziH`? z@DSXA+gsi%Ef-3IK2`f(x*LLt>Hs{RkNP-t)h~ONzdQwB>(@NbO>pb4mw@?&9ON7Q zUSy?l(Y0!Gi^;IxCOT8vsP5$rqg?!?YbIdz>5?&58beyus?V+;GOh=?S>F#5ZZtzS o8!YTs1n^qgsQYUhMwwk6zMgc=1e{!7GUnU$A+2i1-h7Du1}#4N7ytkO delta 3269 zcmeHJO-L0{6n4^w`m{2L?8l#3v@x6U{?8pMF|`<4=xP`EZ 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z2+^E8!)N9ob=u~Ke#(q6w<%9P6J*5+54y>QAz~s}gUd2lUl0;1nBgTlc|)5sDkf;lYmx6zl<~8zPAsaCVaq@UTt(9JpyvI&gD9h!Q;L23LyHn5-Dy3k$SC=CsYR zk+W48O(!4hD&*2N(K9gzXVXcYr`dGP^bCQe$;D1x81rDG$>cTlQ;Ac(`CwxRBUq{O zWbFX$$>%y$CdUVJal-AGY}57tW^!YT5sZ1TQFn5CyC^iRxlit@%_G~Czr;Cp^1()( Q$p&2$h*!Nir^kW^0Gr}`1^@s6 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", "api/generated/ffsim.hamiltonians.rst", "api/generated/ffsim.linalg.rst", "api/generated/ffsim.protocols.rst", "api/generated/ffsim.slow.rst", "api/generated/ffsim.slow.contract.rst", "api/generated/ffsim.slow.gates.rst", "api/generated/ffsim.trotter.rst", "api/generated/ffsim.variational.rst", "api/generated/modules.rst", "api/index.rst", "index.rst", "tutorials/01-introduction.ipynb", "tutorials/02-orbital-rotation.ipynb", "tutorials/03-double-factorized.ipynb", "tutorials/04-lucj.ipynb", "tutorials/index.rst"], "titles": ["ffsim package", "ffsim.contract package", "ffsim.gates package", "ffsim.hamiltonians package", "ffsim.linalg package", "ffsim.protocols package", "ffsim.slow package", "ffsim.slow.contract package", "ffsim.slow.gates package", "ffsim.trotter package", "ffsim.variational package", "ffsim", "API reference", "ffsim documentation", "Introduction to ffsim", "Orbital rotations and quadratic Hamiltonians", "Diagonal Coulomb operators and double-factorized Trotter 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"ffsim.slow.gates.orbital_rotation module": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "ffsim.trotter package": [[9, "ffsim-trotter-package"]], "ffsim.trotter.qdrift module": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter module": [[9, "module-ffsim.trotter.trotter"]], "ffsim.variational package": [[10, "ffsim-variational-package"]], "ffsim.variational.lucj module": [[10, "module-ffsim.variational.lucj"]], "ffsim": [[11, "ffsim"]], "API reference": [[12, "api-reference"]], "ffsim documentation": [[13, "ffsim-documentation"]], "Contents:": [[13, null], [18, null]], "Indices and tables": [[13, "indices-and-tables"]], "Introduction to ffsim": [[14, "Introduction-to-ffsim"]], "Orbital rotations and quadratic Hamiltonians": [[15, "Orbital-rotations-and-quadratic-Hamiltonians"]], "Orbital rotations": [[15, "Orbital-rotations"]], "Time evolution by a quadratic Hamiltonian": [[15, "Time-evolution-by-a-quadratic-Hamiltonian"]], "Diagonal Coulomb operators and double-factorized Trotter simulation": [[16, "Diagonal-Coulomb-operators-and-double-factorized-Trotter-simulation"]], "Double-factorized representation of the molecular Hamiltonian": [[16, "Double-factorized-representation-of-the-molecular-Hamiltonian"]], "Trotter simulation of the double-factorized Hamiltonian": [[16, "Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "Brief background on Trotter-Suzuki formulas": [[16, "Brief-background-on-Trotter-Suzuki-formulas"]], "Implementing Trotter simulation of the double-factorized Hamiltonian": [[16, "Implementing-Trotter-simulation-of-the-double-factorized-Hamiltonian"]], "The local unitary cluster Jastrow (LUCJ) ansatz": [[17, "The-local-unitary-cluster-Jastrow-(LUCJ)-ansatz"], [17, "id1"]], "The unitary cluster Jastrow (UCJ) ansatz": [[17, "The-unitary-cluster-Jastrow-(UCJ)-ansatz"]], "Tutorials": [[18, "tutorials"]]}, "indexentries": {"moleculardata (class in ffsim.molecular_data)": [[0, "ffsim.molecular_data.MolecularData"]], "dim() (in module ffsim.states)": [[0, "ffsim.states.dim"]], "dims() (in module ffsim.states)": [[0, "ffsim.states.dims"]], "expectation_power() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_power"]], "expectation_product() (in module ffsim.wick)": [[0, "ffsim.wick.expectation_product"]], "ffsim": [[0, "module-ffsim"]], "ffsim.molecular_data": [[0, "module-ffsim.molecular_data"]], "ffsim.random": [[0, "module-ffsim.random"]], "ffsim.states": [[0, "module-ffsim.states"]], "ffsim.testing": [[0, "module-ffsim.testing"]], "ffsim.wick": [[0, "module-ffsim.wick"]], "module": [[0, "module-ffsim"], [0, "module-ffsim.molecular_data"], [0, "module-ffsim.random"], [0, "module-ffsim.states"], [0, "module-ffsim.testing"], [0, "module-ffsim.wick"], [1, "module-ffsim.contract"], [1, "module-ffsim.contract.diag_coulomb"], [1, "module-ffsim.contract.hamiltonian"], [1, "module-ffsim.contract.num_op_sum"], [2, "module-ffsim.gates"], [2, "module-ffsim.gates.diag_coulomb"], [2, "module-ffsim.gates.gates"], [2, "module-ffsim.gates.num_op_sum"], [2, "module-ffsim.gates.orbital_rotation"], [3, "module-ffsim.hamiltonians"], [3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"], [3, "module-ffsim.hamiltonians.molecular_hamiltonian"], [4, "module-ffsim.linalg"], [4, "module-ffsim.linalg.double_factorized"], [4, "module-ffsim.linalg.givens"], [4, "module-ffsim.linalg.linalg"], [4, "module-ffsim.linalg.predicates"], [5, "module-ffsim.protocols"], [5, "module-ffsim.protocols.linear_operator"], [5, "module-ffsim.protocols.trace"], [6, "module-ffsim.slow"], [7, "module-ffsim.slow.contract"], [7, "module-ffsim.slow.contract.diag_coulomb"], [7, "module-ffsim.slow.contract.num_op_sum"], [8, "module-ffsim.slow.gates"], [8, "module-ffsim.slow.gates.diag_coulomb"], [8, "module-ffsim.slow.gates.num_op_sum"], [8, "module-ffsim.slow.gates.orbital_rotation"], [9, "module-ffsim.trotter"], [9, "module-ffsim.trotter.qdrift"], [9, "module-ffsim.trotter.trotter"], [10, "module-ffsim.variational"], [10, "module-ffsim.variational.lucj"]], "one_hot() (in module ffsim.states)": [[0, "ffsim.states.one_hot"]], "random_antihermitian() (in module ffsim.random)": [[0, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[0, "ffsim.random.random_hermitian"]], "random_nelec() (in module ffsim.testing)": [[0, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[0, "ffsim.testing.random_occupied_orbitals"]], "random_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[0, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[0, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[0, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[0, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[0, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[0, "ffsim.random.random_unitary"]], "slater_determinant() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim.states)": [[0, "ffsim.states.slater_determinant_one_rdm"]], "contract_diag_coulomb() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.contract_num_op_sum"]], "diag_coulomb_linop() (in module ffsim.contract.diag_coulomb)": [[1, "ffsim.contract.diag_coulomb.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "ffsim.contract.diag_coulomb": [[1, "module-ffsim.contract.diag_coulomb"]], "ffsim.contract.hamiltonian": [[1, "module-ffsim.contract.hamiltonian"]], "ffsim.contract.num_op_sum": [[1, "module-ffsim.contract.num_op_sum"]], "hamiltonian_linop() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_linop"]], "hamiltonian_trace() (in module ffsim.contract.hamiltonian)": [[1, "ffsim.contract.hamiltonian.hamiltonian_trace"]], "num_op_sum_linop() (in module ffsim.contract.num_op_sum)": [[1, "ffsim.contract.num_op_sum.num_op_sum_linop"]], "apply_diag_coulomb_evolution() (in module ffsim.gates.diag_coulomb)": [[2, "ffsim.gates.diag_coulomb.apply_diag_coulomb_evolution"]], "apply_givens_rotation() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_givens_rotation"]], "apply_num_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim.gates.num_op_sum)": [[2, "ffsim.gates.num_op_sum.apply_num_op_sum_evolution"]], "apply_orbital_rotation() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim.gates.gates)": [[2, "ffsim.gates.gates.apply_tunneling_interaction"]], "ffsim.gates": [[2, "module-ffsim.gates"]], "ffsim.gates.diag_coulomb": [[2, "module-ffsim.gates.diag_coulomb"]], "ffsim.gates.gates": [[2, "module-ffsim.gates.gates"]], "ffsim.gates.num_op_sum": [[2, "module-ffsim.gates.num_op_sum"]], "ffsim.gates.orbital_rotation": [[2, "module-ffsim.gates.orbital_rotation"]], "gen_orbital_rotation_index() (in module ffsim.gates.orbital_rotation)": [[2, "ffsim.gates.orbital_rotation.gen_orbital_rotation_index"]], "doublefactorizedhamiltonian (class in ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian"]], "molecularhamiltonian (class in ffsim.hamiltonians.molecular_hamiltonian)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian"]], "constant (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.constant"]], "diag_coulomb_mats (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "double_factorized_hamiltonian() (in module ffsim.hamiltonians.double_factorized_hamiltonian)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.double_factorized_hamiltonian"]], "ffsim.hamiltonians": [[3, "module-ffsim.hamiltonians"]], "ffsim.hamiltonians.double_factorized_hamiltonian": [[3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"]], "ffsim.hamiltonians.molecular_hamiltonian": [[3, "module-ffsim.hamiltonians.molecular_hamiltonian"]], "norb (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian property)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian property)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.norb"]], "one_body_tensor (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.one_body_tensor"]], "orbital_rotations (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.orbital_rotations"]], "to_number_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_number_representation"]], "to_z_representation() (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian method)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.to_z_representation"]], "two_body_tensor (ffsim.hamiltonians.molecular_hamiltonian.molecularhamiltonian attribute)": [[3, "ffsim.hamiltonians.molecular_hamiltonian.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.hamiltonians.double_factorized_hamiltonian.doublefactorizedhamiltonian attribute)": [[3, "ffsim.hamiltonians.double_factorized_hamiltonian.DoubleFactorizedHamiltonian.z_representation"]], "apply_matrix_to_slices() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[4, "module-ffsim.linalg"]], "ffsim.linalg.double_factorized": [[4, "module-ffsim.linalg.double_factorized"]], "ffsim.linalg.givens": [[4, "module-ffsim.linalg.givens"]], "ffsim.linalg.linalg": [[4, "module-ffsim.linalg.linalg"]], "ffsim.linalg.predicates": [[4, "module-ffsim.linalg.predicates"]], "givens_decomposition() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_decomposition"]], "givens_matrix() (in module ffsim.linalg.givens)": [[4, "ffsim.linalg.givens.givens_matrix"]], "is_antihermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg.predicates)": [[4, "ffsim.linalg.predicates.is_unitary"]], "lup() (in module ffsim.linalg.linalg)": [[4, "ffsim.linalg.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.modified_cholesky"]], "optimal_diag_coulomb_mats() (in module ffsim.linalg.double_factorized)": [[4, "ffsim.linalg.double_factorized.optimal_diag_coulomb_mats"]], "supportslinearoperator (class in ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.SupportsLinearOperator"]], "supportstrace (class in ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.SupportsTrace"]], "ffsim.protocols": [[5, "module-ffsim.protocols"]], "ffsim.protocols.linear_operator": [[5, "module-ffsim.protocols.linear_operator"]], "ffsim.protocols.trace": [[5, "module-ffsim.protocols.trace"]], "linear_operator() (in module ffsim.protocols.linear_operator)": [[5, "ffsim.protocols.linear_operator.linear_operator"]], "trace() (in module ffsim.protocols.trace)": [[5, "ffsim.protocols.trace.trace"]], "ffsim.slow": [[6, "module-ffsim.slow"]], "ffsim.slow.contract": [[7, "module-ffsim.slow.contract"]], "ffsim.slow.contract.diag_coulomb": [[7, "module-ffsim.slow.contract.diag_coulomb"]], "ffsim.slow.contract.num_op_sum": [[7, "module-ffsim.slow.contract.num_op_sum"]], "apply_diag_coulomb_evolution_in_place_num_rep_numpy() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_numpy"]], "apply_diag_coulomb_evolution_in_place_num_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_num_rep_slow"]], "apply_diag_coulomb_evolution_in_place_z_rep_slow() (in module ffsim.slow.gates.diag_coulomb)": [[8, "ffsim.slow.gates.diag_coulomb.apply_diag_coulomb_evolution_in_place_z_rep_slow"]], "apply_givens_rotation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_givens_rotation_in_place_slow"]], "apply_num_op_sum_evolution_in_place_slow() (in module ffsim.slow.gates.num_op_sum)": [[8, "ffsim.slow.gates.num_op_sum.apply_num_op_sum_evolution_in_place_slow"]], "apply_single_column_transformation_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.apply_single_column_transformation_in_place_slow"]], "ffsim.slow.gates": [[8, "module-ffsim.slow.gates"]], "ffsim.slow.gates.diag_coulomb": [[8, "module-ffsim.slow.gates.diag_coulomb"]], "ffsim.slow.gates.num_op_sum": [[8, "module-ffsim.slow.gates.num_op_sum"]], "ffsim.slow.gates.orbital_rotation": [[8, "module-ffsim.slow.gates.orbital_rotation"]], "gen_orbital_rotation_index_in_place_slow() (in module ffsim.slow.gates.orbital_rotation)": [[8, "ffsim.slow.gates.orbital_rotation.gen_orbital_rotation_index_in_place_slow"]], "expectation_squared_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.expectation_squared_diag_coulomb"]], "ffsim.trotter": [[9, "module-ffsim.trotter"]], "ffsim.trotter.qdrift": [[9, "module-ffsim.trotter.qdrift"]], "ffsim.trotter.trotter": [[9, "module-ffsim.trotter.trotter"]], "one_body_square_decomposition() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.one_body_square_decomposition"]], "qdrift_probabilities() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.qdrift_probabilities"]], "simulate_qdrift_double_factorized() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim.trotter.trotter)": [[9, "ffsim.trotter.trotter.simulate_trotter_double_factorized"]], "spectral_norm_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_diag_coulomb"]], "spectral_norm_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.spectral_norm_one_body_tensor"]], "variance_diag_coulomb() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_diag_coulomb"]], "variance_one_body_tensor() (in module ffsim.trotter.qdrift)": [[9, "ffsim.trotter.qdrift.variance_one_body_tensor"]], "ucjoperator (class in ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.UCJOperator"]], "apply_ucj_operator() (in module ffsim.variational.lucj)": [[10, "ffsim.variational.lucj.apply_ucj_operator"]], "diag_coulomb_mats_alpha_alpha (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.diag_coulomb_mats_alpha_beta"]], "ffsim.variational": [[10, "module-ffsim.variational"]], "ffsim.variational.lucj": [[10, "module-ffsim.variational.lucj"]], "final_orbital_rotation (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.final_orbital_rotation"]], "from_parameters() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.variational.lucj.ucjoperator static method)": [[10, "ffsim.variational.lucj.UCJOperator.from_t_amplitudes"]], "n_reps (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.n_reps"]], "norb (ffsim.variational.lucj.ucjoperator property)": [[10, "ffsim.variational.lucj.UCJOperator.norb"]], "orbital_rotations (ffsim.variational.lucj.ucjoperator attribute)": [[10, "ffsim.variational.lucj.UCJOperator.orbital_rotations"]], "to_parameters() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.variational.lucj.ucjoperator method)": [[10, "ffsim.variational.lucj.UCJOperator.to_t_amplitudes"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api/generated/ffsim", "api/generated/ffsim.contract", "api/generated/ffsim.gates", "api/generated/ffsim.hamiltonians", "api/generated/ffsim.linalg", "api/generated/ffsim.protocols", "api/generated/ffsim.slow", "api/generated/ffsim.slow.contract", "api/generated/ffsim.slow.gates", "api/generated/ffsim.trotter", "api/generated/ffsim.variational", "api/generated/modules", "api/index", "index", 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"module-ffsim.slow"], [7, "module-ffsim.slow.contract"], [8, "module-ffsim.slow.gates"], [9, "module-ffsim.trotter"], [10, "module-ffsim.variational"]], "ffsim.contract package": [[1, "ffsim-contract-package"]], "ffsim.contract.diag_coulomb module": [[1, "module-ffsim.contract.diag_coulomb"]], "ffsim.contract.hamiltonian module": [[1, "module-ffsim.contract.hamiltonian"]], "ffsim.contract.num_op_sum module": [[1, "module-ffsim.contract.num_op_sum"]], "ffsim.gates package": [[2, "ffsim-gates-package"]], "ffsim.gates.diag_coulomb module": [[2, "module-ffsim.gates.diag_coulomb"]], "ffsim.gates.gates module": [[2, "module-ffsim.gates.gates"]], "ffsim.gates.num_op_sum module": [[2, "module-ffsim.gates.num_op_sum"]], "ffsim.gates.orbital_rotation module": [[2, "module-ffsim.gates.orbital_rotation"]], "ffsim.hamiltonians package": [[3, "ffsim-hamiltonians-package"]], "ffsim.hamiltonians.double_factorized_hamiltonian module": [[3, "module-ffsim.hamiltonians.double_factorized_hamiltonian"]], "ffsim.hamiltonians.molecular_hamiltonian module": [[3, "module-ffsim.hamiltonians.molecular_hamiltonian"]], "ffsim.linalg 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, 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"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 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