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z)omu%dclTP(lofYTw9kZ*Rlr4wV8wD+J4wYB1cZ3MAZKryv@Q) z8J&X~tndOql~ug+CfJbL60Jysy{;6Bv#`mPYIR|EE7cl*EY}*rc2>gvfNiT(YY+QX zsrG6+t%(hry2`;91mb`$u2!K??wjhm>1>F4mcVXMqMZXjmQv} zAquG~!A3^vdk#AosTR;ou0_F~MZ#LZW(9P|)(uIHQmhrn=7jtjsKM>RELiO`OT{sB zLNa|N9umVf9MzHiswOO#{ zO0{~h)=ISqSY$H`#Gh`3G%(f0RrV&Vn$lYMGc1==xu&2oX^PkWplJ>J2wEL`U?C2 delta 26 icmaFl_{ed?ZegbPER)x>=xu&2oX^PkadWh2J2wELvI_P9 diff --git a/.doctrees/nbsphinx/tutorials/01-introduction.ipynb b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb index 913cb3020..c578e200f 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": "2024-04-14T06:16:38.521244Z", - "iopub.status.busy": "2024-04-14T06:16:38.521044Z", - "iopub.status.idle": "2024-04-14T06:16:39.152316Z", - "shell.execute_reply": "2024-04-14T06:16:39.151756Z" + "iopub.execute_input": "2024-04-14T06:20:31.798059Z", + "iopub.status.busy": "2024-04-14T06:20:31.797855Z", + "iopub.status.idle": "2024-04-14T06:20:32.430632Z", + "shell.execute_reply": "2024-04-14T06:20:32.430083Z" } }, "outputs": [], @@ -71,10 +71,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.155356Z", - "iopub.status.busy": "2024-04-14T06:16:39.154753Z", - "iopub.status.idle": "2024-04-14T06:16:39.159225Z", - "shell.execute_reply": "2024-04-14T06:16:39.158661Z" + "iopub.execute_input": "2024-04-14T06:20:32.433644Z", + "iopub.status.busy": "2024-04-14T06:20:32.433019Z", + "iopub.status.idle": "2024-04-14T06:20:32.437396Z", + "shell.execute_reply": "2024-04-14T06:20:32.436818Z" } }, "outputs": [ @@ -113,10 +113,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.196288Z", - "iopub.status.busy": "2024-04-14T06:16:39.195881Z", - "iopub.status.idle": "2024-04-14T06:16:39.198757Z", - "shell.execute_reply": "2024-04-14T06:16:39.198285Z" + "iopub.execute_input": "2024-04-14T06:20:32.474311Z", + "iopub.status.busy": "2024-04-14T06:20:32.473834Z", + "iopub.status.idle": "2024-04-14T06:20:32.476592Z", + "shell.execute_reply": "2024-04-14T06:20:32.476121Z" } }, "outputs": [], @@ -136,10 +136,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.201240Z", - "iopub.status.busy": "2024-04-14T06:16:39.200692Z", - "iopub.status.idle": "2024-04-14T06:16:39.207443Z", - "shell.execute_reply": "2024-04-14T06:16:39.206973Z" + "iopub.execute_input": "2024-04-14T06:20:32.478808Z", + "iopub.status.busy": "2024-04-14T06:20:32.478453Z", + "iopub.status.idle": "2024-04-14T06:20:32.484840Z", + "shell.execute_reply": "2024-04-14T06:20:32.484286Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index 8545c83f1..dd3c0a207 100644 --- a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb +++ b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:40.801327Z", - "iopub.status.busy": "2024-04-14T06:16:40.801108Z", - "iopub.status.idle": "2024-04-14T06:16:41.429648Z", - "shell.execute_reply": "2024-04-14T06:16:41.429057Z" + "iopub.execute_input": "2024-04-14T06:20:34.091447Z", + "iopub.status.busy": "2024-04-14T06:20:34.091248Z", + "iopub.status.idle": "2024-04-14T06:20:34.704794Z", + "shell.execute_reply": "2024-04-14T06:20:34.704175Z" } }, "outputs": [], @@ -107,10 +107,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.432515Z", - "iopub.status.busy": "2024-04-14T06:16:41.432027Z", - "iopub.status.idle": "2024-04-14T06:16:41.462990Z", - "shell.execute_reply": "2024-04-14T06:16:41.462411Z" + "iopub.execute_input": "2024-04-14T06:20:34.707762Z", + "iopub.status.busy": "2024-04-14T06:20:34.707312Z", + "iopub.status.idle": "2024-04-14T06:20:34.737856Z", + "shell.execute_reply": "2024-04-14T06:20:34.737323Z" } }, "outputs": [], @@ -155,10 +155,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.466273Z", - "iopub.status.busy": "2024-04-14T06:16:41.465919Z", - "iopub.status.idle": "2024-04-14T06:16:41.484171Z", - "shell.execute_reply": "2024-04-14T06:16:41.483665Z" + "iopub.execute_input": "2024-04-14T06:20:34.740600Z", + "iopub.status.busy": "2024-04-14T06:20:34.740051Z", + "iopub.status.idle": "2024-04-14T06:20:34.757743Z", + "shell.execute_reply": "2024-04-14T06:20:34.757234Z" } }, "outputs": [], @@ -198,10 +198,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.487155Z", - "iopub.status.busy": "2024-04-14T06:16:41.486938Z", - "iopub.status.idle": "2024-04-14T06:16:41.492825Z", - "shell.execute_reply": "2024-04-14T06:16:41.492312Z" + "iopub.execute_input": "2024-04-14T06:20:34.760348Z", + "iopub.status.busy": "2024-04-14T06:20:34.760127Z", + "iopub.status.idle": "2024-04-14T06:20:34.766055Z", + "shell.execute_reply": "2024-04-14T06:20:34.765547Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index 84b61cbf2..ae02b4e9a 100644 --- a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb +++ b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.031355Z", - "iopub.status.busy": "2024-04-14T06:16:43.030889Z", - "iopub.status.idle": "2024-04-14T06:16:43.835119Z", - "shell.execute_reply": "2024-04-14T06:16:43.834501Z" + "iopub.execute_input": "2024-04-14T06:20:36.210450Z", + "iopub.status.busy": "2024-04-14T06:20:36.209888Z", + "iopub.status.idle": "2024-04-14T06:20:36.978629Z", + "shell.execute_reply": "2024-04-14T06:20:36.978028Z" } }, "outputs": [ @@ -54,7 +54,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "converged SCF energy = -77.4456267643963\n" + "converged SCF energy = -77.4456267643962\n" ] } ], @@ -109,10 +109,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.838259Z", - "iopub.status.busy": "2024-04-14T06:16:43.837723Z", - "iopub.status.idle": "2024-04-14T06:16:43.842922Z", - "shell.execute_reply": "2024-04-14T06:16:43.842390Z" + "iopub.execute_input": "2024-04-14T06:20:36.981886Z", + "iopub.status.busy": "2024-04-14T06:20:36.981362Z", + "iopub.status.idle": "2024-04-14T06:20:36.986534Z", + "shell.execute_reply": "2024-04-14T06:20:36.985948Z" } }, "outputs": [ @@ -215,10 +215,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.845074Z", - "iopub.status.busy": "2024-04-14T06:16:43.844710Z", - "iopub.status.idle": "2024-04-14T06:16:43.849092Z", - "shell.execute_reply": "2024-04-14T06:16:43.848561Z" + "iopub.execute_input": "2024-04-14T06:20:36.988764Z", + "iopub.status.busy": "2024-04-14T06:20:36.988403Z", + "iopub.status.idle": "2024-04-14T06:20:36.992528Z", + "shell.execute_reply": "2024-04-14T06:20:36.992082Z" } }, "outputs": [], @@ -273,10 +273,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.851453Z", - "iopub.status.busy": "2024-04-14T06:16:43.850996Z", - "iopub.status.idle": "2024-04-14T06:16:43.854242Z", - "shell.execute_reply": "2024-04-14T06:16:43.853783Z" + "iopub.execute_input": "2024-04-14T06:20:36.994748Z", + "iopub.status.busy": "2024-04-14T06:20:36.994407Z", + "iopub.status.idle": "2024-04-14T06:20:36.997772Z", + "shell.execute_reply": "2024-04-14T06:20:36.997297Z" } }, "outputs": [], @@ -313,10 +313,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.856359Z", - "iopub.status.busy": "2024-04-14T06:16:43.855983Z", - "iopub.status.idle": "2024-04-14T06:16:43.860334Z", - "shell.execute_reply": "2024-04-14T06:16:43.859840Z" + "iopub.execute_input": "2024-04-14T06:20:36.999831Z", + "iopub.status.busy": "2024-04-14T06:20:36.999644Z", + "iopub.status.idle": "2024-04-14T06:20:37.005194Z", + "shell.execute_reply": "2024-04-14T06:20:37.004692Z" } }, "outputs": [ @@ -352,10 +352,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.863707Z", - "iopub.status.busy": "2024-04-14T06:16:43.862643Z", - "iopub.status.idle": "2024-04-14T06:16:44.699199Z", - "shell.execute_reply": "2024-04-14T06:16:44.698623Z" + "iopub.execute_input": "2024-04-14T06:20:37.008354Z", + "iopub.status.busy": "2024-04-14T06:20:37.007265Z", + "iopub.status.idle": "2024-04-14T06:20:37.848340Z", + "shell.execute_reply": "2024-04-14T06:20:37.847761Z" } }, "outputs": [ @@ -363,7 +363,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9315062301399409\n" + "Fidelity of evolved state w.r.t. initial state: 0.9315062301399056\n" ] } ], @@ -394,10 +394,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.703271Z", - "iopub.status.busy": "2024-04-14T06:16:44.702120Z", - "iopub.status.idle": "2024-04-14T06:16:44.736615Z", - "shell.execute_reply": "2024-04-14T06:16:44.736094Z" + "iopub.execute_input": "2024-04-14T06:20:37.852381Z", + "iopub.status.busy": "2024-04-14T06:20:37.851429Z", + "iopub.status.idle": "2024-04-14T06:20:37.881075Z", + "shell.execute_reply": "2024-04-14T06:20:37.880553Z" } }, "outputs": [ @@ -405,7 +405,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9928527668213394\n" + "Fidelity of Trotter-evolved state with exact state: 0.9928527668212882\n" ] } ], @@ -435,10 +435,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.739441Z", - "iopub.status.busy": "2024-04-14T06:16:44.739009Z", - "iopub.status.idle": "2024-04-14T06:16:44.888412Z", - "shell.execute_reply": "2024-04-14T06:16:44.887804Z" + "iopub.execute_input": "2024-04-14T06:20:37.884893Z", + "iopub.status.busy": "2024-04-14T06:20:37.883915Z", + "iopub.status.idle": "2024-04-14T06:20:38.010740Z", + "shell.execute_reply": "2024-04-14T06:20:38.010193Z" } }, "outputs": [ @@ -446,7 +446,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851286935\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851286221\n" ] } ], @@ -478,10 +478,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.891679Z", - "iopub.status.busy": "2024-04-14T06:16:44.891339Z", - "iopub.status.idle": "2024-04-14T06:16:45.048037Z", - "shell.execute_reply": "2024-04-14T06:16:45.047421Z" + "iopub.execute_input": "2024-04-14T06:20:38.014600Z", + "iopub.status.busy": "2024-04-14T06:20:38.013622Z", + "iopub.status.idle": "2024-04-14T06:20:38.142176Z", + "shell.execute_reply": "2024-04-14T06:20:38.141633Z" } }, "outputs": [ @@ -489,7 +489,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851286935\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851286221\n" ] } ], @@ -520,10 +520,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:45.051419Z", - "iopub.status.busy": "2024-04-14T06:16:45.051022Z", - "iopub.status.idle": "2024-04-14T06:16:45.116983Z", - "shell.execute_reply": "2024-04-14T06:16:45.116428Z" + "iopub.execute_input": "2024-04-14T06:20:38.146033Z", + "iopub.status.busy": "2024-04-14T06:20:38.145074Z", + "iopub.status.idle": "2024-04-14T06:20:38.220085Z", + "shell.execute_reply": "2024-04-14T06:20:38.219573Z" } }, "outputs": [ @@ -531,7 +531,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999913261307712\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999913261307155\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index 2c226e8d1..59aab6aa0 100644 --- a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb +++ b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:46.929980Z", - "iopub.status.busy": "2024-04-14T06:16:46.929782Z", - "iopub.status.idle": "2024-04-14T06:16:47.877978Z", - "shell.execute_reply": "2024-04-14T06:16:47.877355Z" + "iopub.execute_input": "2024-04-14T06:20:40.214065Z", + "iopub.status.busy": "2024-04-14T06:20:40.213539Z", + "iopub.status.idle": "2024-04-14T06:20:41.234819Z", + "shell.execute_reply": "2024-04-14T06:20:41.234237Z" } }, "outputs": [ @@ -25,14 +25,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "converged SCF energy = -77.4456267643961\n" + "converged SCF energy = -77.4456267643963\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "CASCI E = -77.6290254326717 E(CI) = -3.57322412553862 S^2 = 0.0000000\n" + "CASCI E = -77.6290254326717 E(CI) = -3.57322412553863 S^2 = 0.0000000\n" ] } ], @@ -107,10 +107,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:47.882224Z", - "iopub.status.busy": "2024-04-14T06:16:47.881159Z", - "iopub.status.idle": "2024-04-14T06:16:48.074827Z", - "shell.execute_reply": "2024-04-14T06:16:48.074205Z" + "iopub.execute_input": "2024-04-14T06:20:41.237926Z", + "iopub.status.busy": "2024-04-14T06:20:41.237573Z", + "iopub.status.idle": "2024-04-14T06:20:41.473170Z", + "shell.execute_reply": "2024-04-14T06:20:41.472619Z" } }, "outputs": [ @@ -118,14 +118,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -77.49387212754468 E_corr = -0.04824536314851401\n" + "E(CCSD) = -77.49387212754476 E_corr = -0.04824536314851415\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialization: -77.46975600021685\n" + "Energy at initialization: -77.46975600021693\n" ] } ], @@ -170,10 +170,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:48.078631Z", - "iopub.status.busy": "2024-04-14T06:16:48.077671Z", - "iopub.status.idle": "2024-04-14T06:17:33.180969Z", - "shell.execute_reply": "2024-04-14T06:17:33.180416Z" + "iopub.execute_input": "2024-04-14T06:20:41.482804Z", + "iopub.status.busy": "2024-04-14T06:20:41.476185Z", + "iopub.status.idle": "2024-04-14T06:21:25.229214Z", + "shell.execute_reply": "2024-04-14T06:21:25.228145Z" } }, "outputs": [ @@ -185,10 +185,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.50959588147846\n", - " x: [ 1.252e+00 6.199e-01 ... 8.723e-02 1.372e-01]\n", + " fun: -77.50959989642391\n", + " x: [ 1.252e+00 6.194e-01 ... 8.729e-02 1.371e-01]\n", " nit: 5\n", - " jac: [ 1.236e-04 -5.684e-04 ... -3.681e-03 -4.746e-03]\n", + " jac: [ 1.705e-04 -5.798e-04 ... -3.675e-03 -4.751e-03]\n", " nfev: 584\n", " njev: 8\n", " hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n" @@ -243,10 +243,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:17:33.184068Z", - "iopub.status.busy": "2024-04-14T06:17:33.183712Z", - "iopub.status.idle": "2024-04-14T06:18:05.748655Z", - "shell.execute_reply": "2024-04-14T06:18:05.748119Z" + "iopub.execute_input": "2024-04-14T06:21:25.232386Z", + "iopub.status.busy": "2024-04-14T06:21:25.232094Z", + "iopub.status.idle": "2024-04-14T06:21:57.294020Z", + "shell.execute_reply": "2024-04-14T06:21:57.293083Z" } }, "outputs": [ @@ -258,10 +258,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45739368292516\n", - " x: [ 1.249e+00 6.251e-01 ... -1.687e-03 1.416e-02]\n", + " fun: -77.45740554944622\n", + " x: [ 1.250e+00 6.251e-01 ... -1.031e-03 1.445e-02]\n", " nit: 5\n", - " jac: [-8.100e-05 2.103e-04 ... -2.879e-03 -2.409e-03]\n", + " jac: [-5.400e-05 2.018e-04 ... -2.700e-03 -2.450e-03]\n", " nfev: 423\n", " njev: 9\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" @@ -311,10 +311,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:05.751618Z", - "iopub.status.busy": "2024-04-14T06:18:05.751347Z", - "iopub.status.idle": "2024-04-14T06:18:39.425978Z", - "shell.execute_reply": "2024-04-14T06:18:39.425382Z" + "iopub.execute_input": "2024-04-14T06:21:57.297283Z", + "iopub.status.busy": "2024-04-14T06:21:57.296999Z", + "iopub.status.idle": "2024-04-14T06:22:14.575853Z", + "shell.execute_reply": "2024-04-14T06:22:14.575224Z" } }, "outputs": [ @@ -325,34 +325,34 @@ "Number of parameters: 46\n", " message: Stop: Total number of iterations reached limit.\n", " success: False\n", - " fun: -77.4684417335533\n", - " x: [ 1.371e+00 6.976e-01 ... 1.625e-01 -3.800e-01]\n", + " fun: -77.46330645572544\n", + " x: [ 1.317e+00 6.875e-01 ... 5.678e-02 -2.978e-01]\n", " nit: 5\n", - " jac: [-3.264e-03 2.610e-04 ... -6.532e-04 5.511e-04]\n", - " nfev: 877\n", + " jac: [-3.352e-04 1.830e-04 ... -1.181e-04 -1.563e-03]\n", + " nfev: 655\n", " njev: 5\n", - " nlinop: 647\n", + " nlinop: 425\n", "\n", "Iteration 1\n", - " Energy: -77.45692103503286\n", - " Norm of gradient: 0.014448537709490191\n", - " Regularization hyperparameter: 0.02490787701748069\n", - " Variation hyperparameter: 0.5659107293159771\n", + " Energy: -77.45028365067637\n", + " Norm of gradient: 0.020274316413924177\n", + " Regularization hyperparameter: 0.9179737766584104\n", + " Variation hyperparameter: 0.6393542865543006\n", "Iteration 2\n", - " Energy: -77.45808185549275\n", - " Norm of gradient: 0.008205172622718828\n", - " Regularization hyperparameter: 0.00025347276169979403\n", - " Variation hyperparameter: 0.0006777823355174628\n", + " Energy: -77.45707408934899\n", + " Norm of gradient: 0.01254266075904728\n", + " Regularization hyperparameter: 0.025591125269278574\n", + " Variation hyperparameter: 0.7032458776557788\n", "Iteration 3\n", - " Energy: -77.45809817800367\n", - " Norm of gradient: 0.00801017947353011\n", - " Regularization hyperparameter: 0.9682560273662327\n", - " Variation hyperparameter: 0.0006774401793561147\n", + " Energy: -77.45809166280335\n", + " Norm of gradient: 0.00773759853294214\n", + " Regularization hyperparameter: 0.00043933296199478306\n", + " Variation hyperparameter: 0.70806227690536\n", "Iteration 4\n", - " Energy: -77.46120118177468\n", - " Norm of gradient: 0.017859098583615826\n", - " Regularization hyperparameter: 0.0022275938611355313\n", - " Variation hyperparameter: 0.00038998622580610487\n" + " Energy: -77.45811442693798\n", + " Norm of gradient: 0.007527545313228491\n", + " Regularization hyperparameter: 1.0331840601034004\n", + " Variation hyperparameter: 0.7287076370767558\n" ] } ], diff --git a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb index fa07d1f28..51f5e7c05 100644 --- a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb +++ b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:40.995013Z", - "iopub.status.busy": "2024-04-14T06:18:40.994560Z", - "iopub.status.idle": "2024-04-14T06:18:41.813201Z", - "shell.execute_reply": "2024-04-14T06:18:41.812591Z" + "iopub.execute_input": "2024-04-14T06:22:16.238488Z", + "iopub.status.busy": "2024-04-14T06:22:16.238290Z", + "iopub.status.idle": "2024-04-14T06:22:17.038293Z", + "shell.execute_reply": "2024-04-14T06:22:17.037679Z" } }, "outputs": [ @@ -82,10 +82,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:41.817349Z", - "iopub.status.busy": "2024-04-14T06:18:41.816260Z", - "iopub.status.idle": "2024-04-14T06:18:41.832657Z", - "shell.execute_reply": "2024-04-14T06:18:41.832078Z" + "iopub.execute_input": "2024-04-14T06:22:17.042407Z", + "iopub.status.busy": "2024-04-14T06:22:17.041314Z", + "iopub.status.idle": "2024-04-14T06:22:17.056260Z", + "shell.execute_reply": "2024-04-14T06:22:17.055711Z" } }, "outputs": [ @@ -131,10 +131,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:41.836371Z", - "iopub.status.busy": "2024-04-14T06:18:41.835437Z", - "iopub.status.idle": "2024-04-14T06:18:42.775647Z", - "shell.execute_reply": "2024-04-14T06:18:42.775055Z" + "iopub.execute_input": "2024-04-14T06:22:17.059972Z", + "iopub.status.busy": "2024-04-14T06:22:17.059013Z", + "iopub.status.idle": "2024-04-14T06:22:17.985600Z", + "shell.execute_reply": "2024-04-14T06:22:17.985037Z" } }, "outputs": [ @@ -146,10 +146,10 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -75.68085203249585\n", + " fun: -75.68085103715956\n", " x: [ 2.996e+00 -7.549e-01 ... 2.650e+00 8.012e-01]\n", " nit: 6\n", - " jac: [ 1.759e-03 9.118e-03 ... -1.192e-02 9.663e-04]\n", + " jac: [ 1.758e-03 9.118e-03 ... -1.192e-02 9.493e-04]\n", " nfev: 112\n", " njev: 7\n", " hess_inv: <15x15 LbfgsInvHessProduct with dtype=float64>\n" diff --git a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb index 3f2ab94bd..8b0132d61 100644 --- a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb +++ b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.229252Z", - "iopub.status.busy": "2024-04-14T06:18:44.229058Z", - "iopub.status.idle": "2024-04-14T06:18:44.832417Z", - "shell.execute_reply": "2024-04-14T06:18:44.831830Z" + "iopub.execute_input": "2024-04-14T06:22:19.429680Z", + "iopub.status.busy": "2024-04-14T06:22:19.429234Z", + "iopub.status.idle": "2024-04-14T06:22:20.046434Z", + "shell.execute_reply": "2024-04-14T06:22:20.045837Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_a(3), des_a(0)): -0.25,\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(0), des_a(3)): 0.5,\n", - " (cre_a(3), des_a(0)): -0.25\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.835251Z", - "iopub.status.busy": "2024-04-14T06:18:44.834609Z", - "iopub.status.idle": "2024-04-14T06:18:44.839042Z", - "shell.execute_reply": "2024-04-14T06:18:44.838488Z" + "iopub.execute_input": "2024-04-14T06:22:20.049021Z", + "iopub.status.busy": "2024-04-14T06:22:20.048599Z", + "iopub.status.idle": "2024-04-14T06:22:20.052764Z", + "shell.execute_reply": "2024-04-14T06:22:20.052179Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" + "'FermionOperator({((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.841616Z", - "iopub.status.busy": "2024-04-14T06:18:44.841166Z", - "iopub.status.idle": "2024-04-14T06:18:44.845540Z", - "shell.execute_reply": "2024-04-14T06:18:44.844944Z" + "iopub.execute_input": "2024-04-14T06:22:20.055237Z", + "iopub.status.busy": "2024-04-14T06:22:20.054812Z", + "iopub.status.idle": "2024-04-14T06:22:20.059043Z", + "shell.execute_reply": "2024-04-14T06:22:20.058523Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (des_a(3), des_b(3)): 0.0625,\n", " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(2)): 0-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(1), des_b(5), cre_a(4)): 2+2j\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.847647Z", - "iopub.status.busy": "2024-04-14T06:18:44.847454Z", - "iopub.status.idle": "2024-04-14T06:18:44.851328Z", - "shell.execute_reply": "2024-04-14T06:18:44.850862Z" + "iopub.execute_input": "2024-04-14T06:22:20.061254Z", + "iopub.status.busy": "2024-04-14T06:22:20.060903Z", + "iopub.status.idle": "2024-04-14T06:22:20.064859Z", + "shell.execute_reply": "2024-04-14T06:22:20.064268Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (des_a(3), des_b(3)): 0-1.25j,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(2)): -5,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 12-12j\n", + " (cre_a(0), des_a(3), cre_b(2)): 2\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.853415Z", - "iopub.status.busy": "2024-04-14T06:18:44.853209Z", - "iopub.status.idle": "2024-04-14T06:18:44.856911Z", - "shell.execute_reply": "2024-04-14T06:18:44.856358Z" + "iopub.execute_input": "2024-04-14T06:22:20.067373Z", + "iopub.status.busy": "2024-04-14T06:22:20.066971Z", + "iopub.status.idle": "2024-04-14T06:22:20.070410Z", + "shell.execute_reply": "2024-04-14T06:22:20.069835Z" } }, "outputs": [ @@ -230,15 +230,15 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", " (des_b(3), des_a(3)): 0+1.25j\n", "})" ] @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.859289Z", - "iopub.status.busy": "2024-04-14T06:18:44.858935Z", - "iopub.status.idle": "2024-04-14T06:18:44.861997Z", - "shell.execute_reply": "2024-04-14T06:18:44.861423Z" + "iopub.execute_input": "2024-04-14T06:22:20.072586Z", + "iopub.status.busy": "2024-04-14T06:22:20.072268Z", + "iopub.status.idle": "2024-04-14T06:22:20.075241Z", + "shell.execute_reply": "2024-04-14T06:22:20.074664Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.864138Z", - "iopub.status.busy": "2024-04-14T06:18:44.863952Z", - "iopub.status.idle": "2024-04-14T06:18:44.868449Z", - "shell.execute_reply": "2024-04-14T06:18:44.867972Z" + "iopub.execute_input": "2024-04-14T06:22:20.077380Z", + "iopub.status.busy": "2024-04-14T06:22:20.077189Z", + "iopub.status.idle": "2024-04-14T06:22:20.081439Z", + "shell.execute_reply": "2024-04-14T06:22:20.080947Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.870821Z", - "iopub.status.busy": "2024-04-14T06:18:44.870418Z", - "iopub.status.idle": "2024-04-14T06:18:44.876621Z", - "shell.execute_reply": "2024-04-14T06:18:44.876153Z" + "iopub.execute_input": "2024-04-14T06:22:20.083748Z", + "iopub.status.busy": "2024-04-14T06:22:20.083327Z", + "iopub.status.idle": "2024-04-14T06:22:20.088714Z", + "shell.execute_reply": "2024-04-14T06:22:20.088250Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.07133359-0.17842658j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.2003273-0.13785949j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.879011Z", - "iopub.status.busy": "2024-04-14T06:18:44.878596Z", - "iopub.status.idle": "2024-04-14T06:18:44.890379Z", - "shell.execute_reply": "2024-04-14T06:18:44.889911Z" + "iopub.execute_input": "2024-04-14T06:22:20.090940Z", + "iopub.status.busy": "2024-04-14T06:22:20.090602Z", + "iopub.status.idle": "2024-04-14T06:22:20.102834Z", + "shell.execute_reply": "2024-04-14T06:22:20.102299Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index 2a19093eaed9d85a5546cbcf7a32ff8ba054de0c..9d83bed48e0d91e2e87139089e702d42d0295334 100644 GIT binary patch delta 385 zcmeC_V(#f;-jJlkXf!!l$rea1R5}YJA1aGY?qAJ5xkot!%v%g3TU87gjW%ynDUM?{ zFg2U3(;Nz>TbiGNX_%I-mK-QwezHXCTrhh_s|P<&&y?0FjZ9{$d zEsveW$il*CvcW39$pU>`5RP2mO9%sEW)4E;p|bqsUHuCnvT+l%$CkJee1k-D_z5>%Ao7ZnEhqC1-du(3_W`k^=x0M^j-fX?&A`bw_Qiy~A delta 385 zcmeC_V(#f;-jJlkXgoPt$rea1R5}YJA1aGY?qAJ5xkot!%v%g3TU87gjW=&oDUM?{ zF|eGh(;Nz>TbiGNX_%I-mK-QwezHXCTrhh_s|P<&&y?0FjZ9{$d zEsveW*x1r!vcW39$pU>`5RP2mO9%sEW)4E;p|bqsUHuCnvT+l(s9+F5azwMp~d=MTP%&XeVkVki#7MY^D}dP5NInD*%?<9+e(VoKvEHe5RIC+ 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"ffsim.DoubleFactorizedHamiltonian.to_z_representation"]], "trace() (in module ffsim)": [[0, "ffsim.trace"]], "two_body_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_integrals"]], "two_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.z_representation"]], "contract_diag_coulomb() (in module ffsim.contract)": [[1, "ffsim.contract.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract)": [[1, "ffsim.contract.contract_num_op_sum"]], "contract_one_body() (in module ffsim.contract)": [[1, "ffsim.contract.contract_one_body"]], "diag_coulomb_linop() (in module ffsim.contract)": [[1, "ffsim.contract.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "num_op_sum_linop() (in module ffsim.contract)": [[1, "ffsim.contract.num_op_sum_linop"]], "one_body_linop() (in module ffsim.contract)": [[1, "ffsim.contract.one_body_linop"]], "givensrotation (class in ffsim.linalg)": [[2, "ffsim.linalg.GivensRotation"]], "apply_matrix_to_slices() (in module ffsim.linalg)": [[2, "ffsim.linalg.apply_matrix_to_slices"]], "c (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.c"]], "double_factorized() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg)": [[2, "ffsim.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[2, "module-ffsim.linalg"]], "givens_decomposition() (in module ffsim.linalg)": [[2, "ffsim.linalg.givens_decomposition"]], "i (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.i"]], "is_antihermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_unitary"]], "j (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.j"]], "lup() (in module ffsim.linalg)": [[2, "ffsim.linalg.lup"]], "match_global_phase() (in module ffsim.linalg)": [[2, "ffsim.linalg.match_global_phase"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "s (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.s"]], "ffsim.optimize": [[3, "module-ffsim.optimize"]], "minimize_linear_method() (in module ffsim.optimize)": [[3, "ffsim.optimize.minimize_linear_method"]], "diagcoulombevolutionjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.DiagCoulombEvolutionJW"]], "dropnegligible (class in ffsim.qiskit)": [[4, "ffsim.qiskit.DropNegligible"]], "mergeorbitalrotations (class in ffsim.qiskit)": [[4, "ffsim.qiskit.MergeOrbitalRotations"]], "orbitalrotationjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.OrbitalRotationJW"]], "ucjoperatorjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.UCJOperatorJW"]], "ffsim.qiskit": [[4, "module-ffsim.qiskit"]], "ffsim_vec_to_qiskit_vec() (in module ffsim.qiskit)": [[4, "ffsim.qiskit.ffsim_vec_to_qiskit_vec"]], "inverse() (ffsim.qiskit.diagcoulombevolutionjw method)": [[4, "ffsim.qiskit.DiagCoulombEvolutionJW.inverse"]], "inverse() (ffsim.qiskit.orbitalrotationjw method)": [[4, "ffsim.qiskit.OrbitalRotationJW.inverse"]], "qiskit_vec_to_ffsim_vec() (in module ffsim.qiskit)": [[4, "ffsim.qiskit.qiskit_vec_to_ffsim_vec"]], "run() (ffsim.qiskit.dropnegligible method)": [[4, "ffsim.qiskit.DropNegligible.run"]], "run() (ffsim.qiskit.mergeorbitalrotations method)": [[4, "ffsim.qiskit.MergeOrbitalRotations.run"]], "ffsim.random": [[5, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[5, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[5, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[5, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[5, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[5, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[5, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[5, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor() (in module ffsim.random)": [[5, "ffsim.random.random_two_body_tensor"]], "random_unitary() (in module ffsim.random)": [[5, "ffsim.random.random_unitary"]], "assert_allclose_up_to_global_phase() (in module ffsim.testing)": [[6, "ffsim.testing.assert_allclose_up_to_global_phase"]], "ffsim.testing": [[6, "module-ffsim.testing"]], "generate_norb_nelec() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_nelec"]], "generate_norb_nelec_spin() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_nelec_spin"]], "generate_norb_spin() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_spin"]], "random_nelec() (in module ffsim.testing)": [[6, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[6, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api/ffsim", "api/ffsim.contract", "api/ffsim.linalg", "api/ffsim.optimize", "api/ffsim.qiskit", "api/ffsim.random", "api/ffsim.testing", "api/index", "index", "install", "tutorials/01-introduction", "tutorials/02-orbital-rotation", "tutorials/03-double-factorized", "tutorials/04-lucj", "tutorials/05-entanglement-forging", "tutorials/06-fermion-operator", "tutorials/index"], "filenames": ["api/ffsim.rst", "api/ffsim.contract.rst", "api/ffsim.linalg.rst", "api/ffsim.optimize.rst", "api/ffsim.qiskit.rst", "api/ffsim.random.rst", "api/ffsim.testing.rst", "api/index.md", "index.md", "install.md", "tutorials/01-introduction.ipynb", "tutorials/02-orbital-rotation.ipynb", "tutorials/03-double-factorized.ipynb", "tutorials/04-lucj.ipynb", "tutorials/05-entanglement-forging.ipynb", "tutorials/06-fermion-operator.ipynb", "tutorials/index.md"], "titles": ["ffsim", "ffsim.contract", "ffsim.linalg", "ffsim.optimize", "ffsim.qiskit", "ffsim.random", "ffsim.testing", "API Reference", "ffsim", "Installation", "Introduction to ffsim", "Orbital rotations and quadratic Hamiltonians", "Diagonal Coulomb operators and double-factorized Trotter simulation", "The local unitary cluster Jastrow (LUCJ) ansatz", "Entanglement forging", "The FermionOperator class", "Tutorials"], "terms": {"i": 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ffsim)": [[0, "ffsim.HopGateAnsatzOperator"]], "moleculardata (class in ffsim)": [[0, "ffsim.MolecularData"]], "molecularhamiltonian (class in ffsim)": [[0, "ffsim.MolecularHamiltonian"]], "realucjoperator (class in ffsim)": [[0, "ffsim.RealUCJOperator"]], "singlefactorizedhamiltonian (class in ffsim)": [[0, "ffsim.SingleFactorizedHamiltonian"]], "spin (class in ffsim)": [[0, "ffsim.Spin"]], "supportsapplyunitary (class in ffsim)": [[0, "ffsim.SupportsApplyUnitary"]], "supportsapproximateequality (class in ffsim)": [[0, "ffsim.SupportsApproximateEquality"]], "supportsfermionoperator (class in ffsim)": [[0, "ffsim.SupportsFermionOperator"]], "supportslinearoperator (class in ffsim)": [[0, "ffsim.SupportsLinearOperator"]], "supportstrace (class in ffsim)": [[0, "ffsim.SupportsTrace"]], "ucjoperator (class in ffsim)": [[0, "ffsim.UCJOperator"]], "action (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.action"]], "active_space (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.active_space"]], "apply_diag_coulomb_evolution() (in module ffsim)": [[0, "ffsim.apply_diag_coulomb_evolution"]], "apply_fsim_gate() (in module ffsim)": [[0, "ffsim.apply_fsim_gate"]], "apply_givens_rotation() (in module ffsim)": [[0, "ffsim.apply_givens_rotation"]], "apply_hop_gate() (in module ffsim)": [[0, "ffsim.apply_hop_gate"]], "apply_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_interaction"]], "apply_num_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim)": [[0, "ffsim.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim)": [[0, "ffsim.apply_num_op_sum_evolution"]], "apply_on_site_interaction() (in module ffsim)": [[0, "ffsim.apply_on_site_interaction"]], "apply_on_site_num_num_interaction() (in module ffsim)": [[0, "ffsim.apply_on_site_num_num_interaction"]], "apply_orbital_rotation() (in module ffsim)": [[0, "ffsim.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim)": [[0, "ffsim.apply_tunneling_interaction"]], "apply_unitary() (in module ffsim)": [[0, "ffsim.apply_unitary"]], "approx_eq() (in module ffsim)": [[0, "ffsim.approx_eq"]], "atom (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.atom"]], "basis (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.basis"]], "ccsd_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_energy"]], "ccsd_t1 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_t1"]], "ccsd_t2 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.ccsd_t2"]], "conserves_particle_number() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_particle_number"]], "conserves_spin_z() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_spin_z"]], "constant (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.constant"]], "constant (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.constant"]], "core_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.core_energy"]], "cre() (in module ffsim)": [[0, "ffsim.cre"]], "cre_a() (in module ffsim)": [[0, "ffsim.cre_a"]], "cre_b() (in module ffsim)": [[0, "ffsim.cre_b"]], "des() (in module ffsim)": [[0, "ffsim.des"]], "des_a() (in module ffsim)": [[0, "ffsim.des_a"]], "des_b() (in module ffsim)": [[0, "ffsim.des_b"]], "diag_coulomb_mats (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "diag_coulomb_mats_alpha_alpha (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_alpha (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.diag_coulomb_mats_alpha_beta"]], "diag_coulomb_mats_alpha_beta (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_beta"]], "dim() (in module ffsim)": [[0, "ffsim.dim"]], "dims() (in module ffsim)": [[0, "ffsim.dims"]], "dipole_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.dipole_integrals"]], "expectation_one_body_power() (in module ffsim)": [[0, "ffsim.expectation_one_body_power"]], "expectation_one_body_product() (in module ffsim)": [[0, "ffsim.expectation_one_body_product"]], "fci_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.fci_energy"]], "fci_vec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.fci_vec"]], "fermi_hubbard_1d() (in module ffsim)": [[0, "ffsim.fermi_hubbard_1d"]], "fermion_operator() (in module ffsim)": [[0, "ffsim.fermion_operator"]], "ffsim": [[0, "module-ffsim"]], "final_orbital_rotation (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.final_orbital_rotation"]], "final_orbital_rotation (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.final_orbital_rotation"]], "from_mole() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_mole"]], "from_molecular_hamiltonian() (ffsim.doublefactorizedhamiltonian static method)": [[0, "ffsim.DoubleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_molecular_hamiltonian() (ffsim.singlefactorizedhamiltonian static method)": [[0, "ffsim.SingleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_parameters() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.from_parameters"]], "from_parameters() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_scf() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_scf"]], "from_t_amplitudes() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.from_t_amplitudes"]], "from_t_amplitudes() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_t_amplitudes"]], "hamiltonian (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.hamiltonian"]], "hartree_fock_state() (in module ffsim)": [[0, "ffsim.hartree_fock_state"]], "hf_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.hf_energy"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "init_cache() (in module ffsim)": [[0, "ffsim.init_cache"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "mo_coeff (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_coeff"]], "mo_occ (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mo_occ"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.optimize"], [4, "module-ffsim.qiskit"], [5, "module-ffsim.random"], [6, "module-ffsim.testing"]], "mole (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.mole"]], "mp2_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_energy"]], "mp2_t2 (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.mp2_t2"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "n_params() (ffsim.realucjoperator static method)": [[0, "ffsim.RealUCJOperator.n_params"]], "n_params() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.n_params"]], "n_reps (ffsim.realucjoperator property)": [[0, "ffsim.RealUCJOperator.n_reps"]], "n_reps (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.n_reps"]], "nelec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.nelec"]], "norb (ffsim.doublefactorizedhamiltonian property)": [[0, "ffsim.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.norb"]], "norb (ffsim.molecularhamiltonian property)": [[0, "ffsim.MolecularHamiltonian.norb"]], "norb (ffsim.realucjoperator property)": [[0, "ffsim.RealUCJOperator.norb"]], "norb (ffsim.singlefactorizedhamiltonian property)": [[0, "ffsim.SingleFactorizedHamiltonian.norb"]], "norb (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.norb"]], "normal_ordered() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.normal_ordered"]], "number_operator() (in module ffsim)": [[0, "ffsim.number_operator"]], "one_body_squares (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.one_body_squares"]], "one_body_tensor (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.one_body_tensor"]], "one_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.singlefactorizedhamiltonian attribute)": [[0, "ffsim.SingleFactorizedHamiltonian.one_body_tensor"]], "one_hot() (in module ffsim)": [[0, "ffsim.one_hot"]], "orb (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.orb"]], "orbital_rotations (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.orbital_rotations"]], "orbital_rotations (ffsim.realucjoperator attribute)": [[0, "ffsim.RealUCJOperator.orbital_rotations"]], "orbital_rotations (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "rdm() (in module ffsim)": [[0, "ffsim.rdm"]], "rotated() (ffsim.molecularhamiltonian method)": [[0, "ffsim.MolecularHamiltonian.rotated"]], "run_ccsd() (ffsim.moleculardata method)": [[0, "ffsim.MolecularData.run_ccsd"]], "run_fci() (ffsim.moleculardata method)": [[0, "ffsim.MolecularData.run_fci"]], "run_mp2() (ffsim.moleculardata method)": [[0, "ffsim.MolecularData.run_mp2"]], "scf (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.scf"]], "simulate_qdrift_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_trotter_double_factorized"]], "slater_determinant() (in module ffsim)": [[0, "ffsim.slater_determinant"]], "slater_determinant_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "spin (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.spin"]], "spin_square() (in module ffsim)": [[0, "ffsim.spin_square"]], "symmetry (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.symmetry"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.hopgateansatzoperator method)": [[0, "ffsim.HopGateAnsatzOperator.to_parameters"]], "to_parameters() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_parameters"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.realucjoperator method)": [[0, "ffsim.RealUCJOperator.to_t_amplitudes"]], "to_t_amplitudes() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_t_amplitudes"]], "to_z_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_z_representation"]], "trace() (in module ffsim)": [[0, "ffsim.trace"]], "two_body_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_integrals"]], "two_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.z_representation"]], "contract_diag_coulomb() (in module ffsim.contract)": [[1, "ffsim.contract.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract)": [[1, "ffsim.contract.contract_num_op_sum"]], "contract_one_body() (in module ffsim.contract)": [[1, "ffsim.contract.contract_one_body"]], "diag_coulomb_linop() (in module ffsim.contract)": [[1, "ffsim.contract.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "num_op_sum_linop() (in module ffsim.contract)": [[1, "ffsim.contract.num_op_sum_linop"]], "one_body_linop() (in module ffsim.contract)": [[1, "ffsim.contract.one_body_linop"]], "givensrotation (class in ffsim.linalg)": [[2, "ffsim.linalg.GivensRotation"]], "apply_matrix_to_slices() (in module ffsim.linalg)": [[2, "ffsim.linalg.apply_matrix_to_slices"]], "c (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.c"]], "double_factorized() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg)": [[2, "ffsim.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[2, "module-ffsim.linalg"]], "givens_decomposition() (in module ffsim.linalg)": [[2, "ffsim.linalg.givens_decomposition"]], "i (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.i"]], "is_antihermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_unitary"]], "j (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.j"]], "lup() (in module ffsim.linalg)": [[2, "ffsim.linalg.lup"]], "match_global_phase() (in module ffsim.linalg)": [[2, "ffsim.linalg.match_global_phase"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "s (ffsim.linalg.givensrotation attribute)": [[2, "ffsim.linalg.GivensRotation.s"]], "ffsim.optimize": [[3, "module-ffsim.optimize"]], "minimize_linear_method() (in module ffsim.optimize)": [[3, "ffsim.optimize.minimize_linear_method"]], "diagcoulombevolutionjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.DiagCoulombEvolutionJW"]], "dropnegligible (class in ffsim.qiskit)": [[4, "ffsim.qiskit.DropNegligible"]], "mergeorbitalrotations (class in ffsim.qiskit)": [[4, "ffsim.qiskit.MergeOrbitalRotations"]], "orbitalrotationjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.OrbitalRotationJW"]], "ucjoperatorjw (class in ffsim.qiskit)": [[4, "ffsim.qiskit.UCJOperatorJW"]], "ffsim.qiskit": [[4, "module-ffsim.qiskit"]], "ffsim_vec_to_qiskit_vec() (in module ffsim.qiskit)": [[4, "ffsim.qiskit.ffsim_vec_to_qiskit_vec"]], "inverse() (ffsim.qiskit.diagcoulombevolutionjw method)": [[4, "ffsim.qiskit.DiagCoulombEvolutionJW.inverse"]], "inverse() (ffsim.qiskit.orbitalrotationjw method)": [[4, "ffsim.qiskit.OrbitalRotationJW.inverse"]], "qiskit_vec_to_ffsim_vec() (in module ffsim.qiskit)": [[4, "ffsim.qiskit.qiskit_vec_to_ffsim_vec"]], "run() (ffsim.qiskit.dropnegligible method)": [[4, "ffsim.qiskit.DropNegligible.run"]], "run() (ffsim.qiskit.mergeorbitalrotations method)": [[4, "ffsim.qiskit.MergeOrbitalRotations.run"]], "ffsim.random": [[5, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[5, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[5, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[5, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[5, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[5, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[5, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[5, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor() (in module ffsim.random)": [[5, "ffsim.random.random_two_body_tensor"]], "random_unitary() (in module ffsim.random)": [[5, "ffsim.random.random_unitary"]], "assert_allclose_up_to_global_phase() (in module ffsim.testing)": [[6, "ffsim.testing.assert_allclose_up_to_global_phase"]], "ffsim.testing": [[6, "module-ffsim.testing"]], "generate_norb_nelec() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_nelec"]], "generate_norb_nelec_spin() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_nelec_spin"]], "generate_norb_spin() (in module ffsim.testing)": [[6, "ffsim.testing.generate_norb_spin"]], "random_nelec() (in module ffsim.testing)": [[6, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[6, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index 913cb3020..c578e200f 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:38.521244Z", - "iopub.status.busy": "2024-04-14T06:16:38.521044Z", - "iopub.status.idle": "2024-04-14T06:16:39.152316Z", - "shell.execute_reply": "2024-04-14T06:16:39.151756Z" + "iopub.execute_input": "2024-04-14T06:20:31.798059Z", + "iopub.status.busy": "2024-04-14T06:20:31.797855Z", + "iopub.status.idle": "2024-04-14T06:20:32.430632Z", + "shell.execute_reply": "2024-04-14T06:20:32.430083Z" } }, "outputs": [], @@ -71,10 +71,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.155356Z", - "iopub.status.busy": "2024-04-14T06:16:39.154753Z", - "iopub.status.idle": "2024-04-14T06:16:39.159225Z", - "shell.execute_reply": "2024-04-14T06:16:39.158661Z" + "iopub.execute_input": "2024-04-14T06:20:32.433644Z", + "iopub.status.busy": "2024-04-14T06:20:32.433019Z", + "iopub.status.idle": "2024-04-14T06:20:32.437396Z", + "shell.execute_reply": "2024-04-14T06:20:32.436818Z" } }, "outputs": [ @@ -113,10 +113,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.196288Z", - "iopub.status.busy": "2024-04-14T06:16:39.195881Z", - "iopub.status.idle": "2024-04-14T06:16:39.198757Z", - "shell.execute_reply": "2024-04-14T06:16:39.198285Z" + "iopub.execute_input": "2024-04-14T06:20:32.474311Z", + "iopub.status.busy": "2024-04-14T06:20:32.473834Z", + "iopub.status.idle": "2024-04-14T06:20:32.476592Z", + "shell.execute_reply": "2024-04-14T06:20:32.476121Z" } }, "outputs": [], @@ -136,10 +136,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:39.201240Z", - "iopub.status.busy": "2024-04-14T06:16:39.200692Z", - "iopub.status.idle": "2024-04-14T06:16:39.207443Z", - "shell.execute_reply": "2024-04-14T06:16:39.206973Z" + "iopub.execute_input": "2024-04-14T06:20:32.478808Z", + "iopub.status.busy": "2024-04-14T06:20:32.478453Z", + "iopub.status.idle": "2024-04-14T06:20:32.484840Z", + "shell.execute_reply": "2024-04-14T06:20:32.484286Z" } }, "outputs": [ diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 8545c83f1..dd3c0a207 100644 --- a/tutorials/02-orbital-rotation.ipynb +++ b/tutorials/02-orbital-rotation.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:40.801327Z", - "iopub.status.busy": "2024-04-14T06:16:40.801108Z", - "iopub.status.idle": "2024-04-14T06:16:41.429648Z", - "shell.execute_reply": "2024-04-14T06:16:41.429057Z" + "iopub.execute_input": "2024-04-14T06:20:34.091447Z", + "iopub.status.busy": "2024-04-14T06:20:34.091248Z", + "iopub.status.idle": "2024-04-14T06:20:34.704794Z", + "shell.execute_reply": "2024-04-14T06:20:34.704175Z" } }, "outputs": [], @@ -107,10 +107,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.432515Z", - "iopub.status.busy": "2024-04-14T06:16:41.432027Z", - "iopub.status.idle": "2024-04-14T06:16:41.462990Z", - "shell.execute_reply": "2024-04-14T06:16:41.462411Z" + "iopub.execute_input": "2024-04-14T06:20:34.707762Z", + "iopub.status.busy": "2024-04-14T06:20:34.707312Z", + "iopub.status.idle": "2024-04-14T06:20:34.737856Z", + "shell.execute_reply": "2024-04-14T06:20:34.737323Z" } }, "outputs": [], @@ -155,10 +155,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.466273Z", - "iopub.status.busy": "2024-04-14T06:16:41.465919Z", - "iopub.status.idle": "2024-04-14T06:16:41.484171Z", - "shell.execute_reply": "2024-04-14T06:16:41.483665Z" + "iopub.execute_input": "2024-04-14T06:20:34.740600Z", + "iopub.status.busy": "2024-04-14T06:20:34.740051Z", + "iopub.status.idle": "2024-04-14T06:20:34.757743Z", + "shell.execute_reply": "2024-04-14T06:20:34.757234Z" } }, "outputs": [], @@ -198,10 +198,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:41.487155Z", - "iopub.status.busy": "2024-04-14T06:16:41.486938Z", - "iopub.status.idle": "2024-04-14T06:16:41.492825Z", - "shell.execute_reply": "2024-04-14T06:16:41.492312Z" + "iopub.execute_input": "2024-04-14T06:20:34.760348Z", + "iopub.status.busy": "2024-04-14T06:20:34.760127Z", + "iopub.status.idle": "2024-04-14T06:20:34.766055Z", + "shell.execute_reply": "2024-04-14T06:20:34.765547Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index dcb22dd66..30799a2fc 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -285,7 +285,7 @@

Double-factorized representation of the molecular Hamiltonian 
-converged SCF energy = -77.4456267643963
+converged SCF energy = -77.4456267643962

Here, mol_hamiltonian is an instance of MolecularHamiltonian, a dataclass that stores the one- and two-body tensors, and df_hamiltonian is an instance of DoubleFactorizedHamiltonian, a dataclass that stores the updated one-body-tensor, diagonal Coulomb matrices, and orbital rotations. In the cell below, we print out the shapes of the tensors describing the original and double-factorized representations.

@@ -496,7 +496,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of evolved state w.r.t. initial state: 0.9315062301399409
+Fidelity of evolved state w.r.t. initial state: 0.9315062301399056

Now, let’s test our implementation.

@@ -523,7 +523,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9928527668213394
+Fidelity of Trotter-evolved state with exact state: 0.9928527668212882

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

@@ -550,7 +550,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999320851286935
+Fidelity of Trotter-evolved state with exact state: 0.9999320851286221

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.

@@ -579,7 +579,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999320851286935
+Fidelity of Trotter-evolved state with exact state: 0.9999320851286221

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

@@ -607,7 +607,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999913261307712
+Fidelity of Trotter-evolved state with exact state: 0.9999913261307155
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 84b61cbf2..ae02b4e9a 100644 --- a/tutorials/03-double-factorized.ipynb +++ b/tutorials/03-double-factorized.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.031355Z", - "iopub.status.busy": "2024-04-14T06:16:43.030889Z", - "iopub.status.idle": "2024-04-14T06:16:43.835119Z", - "shell.execute_reply": "2024-04-14T06:16:43.834501Z" + "iopub.execute_input": "2024-04-14T06:20:36.210450Z", + "iopub.status.busy": "2024-04-14T06:20:36.209888Z", + "iopub.status.idle": "2024-04-14T06:20:36.978629Z", + "shell.execute_reply": "2024-04-14T06:20:36.978028Z" } }, "outputs": [ @@ -54,7 +54,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "converged SCF energy = -77.4456267643963\n" + "converged SCF energy = -77.4456267643962\n" ] } ], @@ -109,10 +109,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.838259Z", - "iopub.status.busy": "2024-04-14T06:16:43.837723Z", - "iopub.status.idle": "2024-04-14T06:16:43.842922Z", - "shell.execute_reply": "2024-04-14T06:16:43.842390Z" + "iopub.execute_input": "2024-04-14T06:20:36.981886Z", + "iopub.status.busy": "2024-04-14T06:20:36.981362Z", + "iopub.status.idle": "2024-04-14T06:20:36.986534Z", + "shell.execute_reply": "2024-04-14T06:20:36.985948Z" } }, "outputs": [ @@ -215,10 +215,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.845074Z", - "iopub.status.busy": "2024-04-14T06:16:43.844710Z", - "iopub.status.idle": "2024-04-14T06:16:43.849092Z", - "shell.execute_reply": "2024-04-14T06:16:43.848561Z" + "iopub.execute_input": "2024-04-14T06:20:36.988764Z", + "iopub.status.busy": "2024-04-14T06:20:36.988403Z", + "iopub.status.idle": "2024-04-14T06:20:36.992528Z", + "shell.execute_reply": "2024-04-14T06:20:36.992082Z" } }, "outputs": [], @@ -273,10 +273,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.851453Z", - "iopub.status.busy": "2024-04-14T06:16:43.850996Z", - "iopub.status.idle": "2024-04-14T06:16:43.854242Z", - "shell.execute_reply": "2024-04-14T06:16:43.853783Z" + "iopub.execute_input": "2024-04-14T06:20:36.994748Z", + "iopub.status.busy": "2024-04-14T06:20:36.994407Z", + "iopub.status.idle": "2024-04-14T06:20:36.997772Z", + "shell.execute_reply": "2024-04-14T06:20:36.997297Z" } }, "outputs": [], @@ -313,10 +313,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.856359Z", - "iopub.status.busy": "2024-04-14T06:16:43.855983Z", - "iopub.status.idle": "2024-04-14T06:16:43.860334Z", - "shell.execute_reply": "2024-04-14T06:16:43.859840Z" + "iopub.execute_input": "2024-04-14T06:20:36.999831Z", + "iopub.status.busy": "2024-04-14T06:20:36.999644Z", + "iopub.status.idle": "2024-04-14T06:20:37.005194Z", + "shell.execute_reply": "2024-04-14T06:20:37.004692Z" } }, "outputs": [ @@ -352,10 +352,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:43.863707Z", - "iopub.status.busy": "2024-04-14T06:16:43.862643Z", - "iopub.status.idle": "2024-04-14T06:16:44.699199Z", - "shell.execute_reply": "2024-04-14T06:16:44.698623Z" + "iopub.execute_input": "2024-04-14T06:20:37.008354Z", + "iopub.status.busy": "2024-04-14T06:20:37.007265Z", + "iopub.status.idle": "2024-04-14T06:20:37.848340Z", + "shell.execute_reply": "2024-04-14T06:20:37.847761Z" } }, "outputs": [ @@ -363,7 +363,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9315062301399409\n" + "Fidelity of evolved state w.r.t. initial state: 0.9315062301399056\n" ] } ], @@ -394,10 +394,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.703271Z", - "iopub.status.busy": "2024-04-14T06:16:44.702120Z", - "iopub.status.idle": "2024-04-14T06:16:44.736615Z", - "shell.execute_reply": "2024-04-14T06:16:44.736094Z" + "iopub.execute_input": "2024-04-14T06:20:37.852381Z", + "iopub.status.busy": "2024-04-14T06:20:37.851429Z", + "iopub.status.idle": "2024-04-14T06:20:37.881075Z", + "shell.execute_reply": "2024-04-14T06:20:37.880553Z" } }, "outputs": [ @@ -405,7 +405,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9928527668213394\n" + "Fidelity of Trotter-evolved state with exact state: 0.9928527668212882\n" ] } ], @@ -435,10 +435,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.739441Z", - "iopub.status.busy": "2024-04-14T06:16:44.739009Z", - "iopub.status.idle": "2024-04-14T06:16:44.888412Z", - "shell.execute_reply": "2024-04-14T06:16:44.887804Z" + "iopub.execute_input": "2024-04-14T06:20:37.884893Z", + "iopub.status.busy": "2024-04-14T06:20:37.883915Z", + "iopub.status.idle": "2024-04-14T06:20:38.010740Z", + "shell.execute_reply": "2024-04-14T06:20:38.010193Z" } }, "outputs": [ @@ -446,7 +446,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851286935\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851286221\n" ] } ], @@ -478,10 +478,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:44.891679Z", - "iopub.status.busy": "2024-04-14T06:16:44.891339Z", - "iopub.status.idle": "2024-04-14T06:16:45.048037Z", - "shell.execute_reply": "2024-04-14T06:16:45.047421Z" + "iopub.execute_input": "2024-04-14T06:20:38.014600Z", + "iopub.status.busy": "2024-04-14T06:20:38.013622Z", + "iopub.status.idle": "2024-04-14T06:20:38.142176Z", + "shell.execute_reply": "2024-04-14T06:20:38.141633Z" } }, "outputs": [ @@ -489,7 +489,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999320851286935\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999320851286221\n" ] } ], @@ -520,10 +520,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:16:45.051419Z", - "iopub.status.busy": "2024-04-14T06:16:45.051022Z", - "iopub.status.idle": "2024-04-14T06:16:45.116983Z", - "shell.execute_reply": "2024-04-14T06:16:45.116428Z" + "iopub.execute_input": "2024-04-14T06:20:38.146033Z", + "iopub.status.busy": "2024-04-14T06:20:38.145074Z", + "iopub.status.idle": "2024-04-14T06:20:38.220085Z", + "shell.execute_reply": "2024-04-14T06:20:38.219573Z" } }, "outputs": [ @@ -531,7 +531,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999913261307712\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999913261307155\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 47ed4c3f5..7fb9b5c9c 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -262,7 +262,7 @@

The local unitary cluster Jastrow (LUCJ) ansatz 
-converged SCF energy = -77.4456267643961
+converged SCF energy = -77.4456267643963
@@ -270,7 +270,7 @@

The local unitary cluster Jastrow (LUCJ) ansatz 
-CASCI E = -77.6290254326717  E(CI) = -3.57322412553862  S^2 = 0.0000000
+CASCI E = -77.6290254326717  E(CI) = -3.57322412553863  S^2 = 0.0000000

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

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -77.49387212754468  E_corr = -0.04824536314851401
+E(CCSD) = -77.49387212754476  E_corr = -0.04824536314851415
@@ -333,7 +333,7 @@

The unitary cluster Jastrow (UCJ) ansatz 
-Energy at initialization: -77.46975600021685
+Energy at initialization: -77.46975600021693

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.)

@@ -372,10 +372,10 @@

The unitary cluster Jastrow (UCJ) ansatz\n" @@ -243,10 +243,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:17:33.184068Z", - "iopub.status.busy": "2024-04-14T06:17:33.183712Z", - "iopub.status.idle": "2024-04-14T06:18:05.748655Z", - "shell.execute_reply": "2024-04-14T06:18:05.748119Z" + "iopub.execute_input": "2024-04-14T06:21:25.232386Z", + "iopub.status.busy": "2024-04-14T06:21:25.232094Z", + "iopub.status.idle": "2024-04-14T06:21:57.294020Z", + "shell.execute_reply": "2024-04-14T06:21:57.293083Z" } }, "outputs": [ @@ -258,10 +258,10 @@ " message: STOP: TOTAL NO. of ITERATIONS REACHED LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45739368292516\n", - " x: [ 1.249e+00 6.251e-01 ... -1.687e-03 1.416e-02]\n", + " fun: -77.45740554944622\n", + " x: [ 1.250e+00 6.251e-01 ... -1.031e-03 1.445e-02]\n", " nit: 5\n", - " jac: [-8.100e-05 2.103e-04 ... -2.879e-03 -2.409e-03]\n", + " jac: [-5.400e-05 2.018e-04 ... -2.700e-03 -2.450e-03]\n", " nfev: 423\n", " njev: 9\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" @@ -311,10 +311,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:05.751618Z", - "iopub.status.busy": "2024-04-14T06:18:05.751347Z", - "iopub.status.idle": "2024-04-14T06:18:39.425978Z", - "shell.execute_reply": "2024-04-14T06:18:39.425382Z" + "iopub.execute_input": "2024-04-14T06:21:57.297283Z", + "iopub.status.busy": "2024-04-14T06:21:57.296999Z", + "iopub.status.idle": "2024-04-14T06:22:14.575853Z", + "shell.execute_reply": "2024-04-14T06:22:14.575224Z" } }, "outputs": [ @@ -325,34 +325,34 @@ "Number of parameters: 46\n", " message: Stop: Total number of iterations reached limit.\n", " success: False\n", - " fun: -77.4684417335533\n", - " x: [ 1.371e+00 6.976e-01 ... 1.625e-01 -3.800e-01]\n", + " fun: -77.46330645572544\n", + " x: [ 1.317e+00 6.875e-01 ... 5.678e-02 -2.978e-01]\n", " nit: 5\n", - " jac: [-3.264e-03 2.610e-04 ... -6.532e-04 5.511e-04]\n", - " nfev: 877\n", + " jac: [-3.352e-04 1.830e-04 ... -1.181e-04 -1.563e-03]\n", + " nfev: 655\n", " njev: 5\n", - " nlinop: 647\n", + " nlinop: 425\n", "\n", "Iteration 1\n", - " Energy: -77.45692103503286\n", - " Norm of gradient: 0.014448537709490191\n", - " Regularization hyperparameter: 0.02490787701748069\n", - " Variation hyperparameter: 0.5659107293159771\n", + " Energy: -77.45028365067637\n", + " Norm of gradient: 0.020274316413924177\n", + " Regularization hyperparameter: 0.9179737766584104\n", + " Variation hyperparameter: 0.6393542865543006\n", "Iteration 2\n", - " Energy: -77.45808185549275\n", - " Norm of gradient: 0.008205172622718828\n", - " Regularization hyperparameter: 0.00025347276169979403\n", - " Variation hyperparameter: 0.0006777823355174628\n", + " Energy: -77.45707408934899\n", + " Norm of gradient: 0.01254266075904728\n", + " Regularization hyperparameter: 0.025591125269278574\n", + " Variation hyperparameter: 0.7032458776557788\n", "Iteration 3\n", - " Energy: -77.45809817800367\n", - " Norm of gradient: 0.00801017947353011\n", - " Regularization hyperparameter: 0.9682560273662327\n", - " Variation hyperparameter: 0.0006774401793561147\n", + " Energy: -77.45809166280335\n", + " Norm of gradient: 0.00773759853294214\n", + " Regularization hyperparameter: 0.00043933296199478306\n", + " Variation hyperparameter: 0.70806227690536\n", "Iteration 4\n", - " Energy: -77.46120118177468\n", - " Norm of gradient: 0.017859098583615826\n", - " Regularization hyperparameter: 0.0022275938611355313\n", - " Variation hyperparameter: 0.00038998622580610487\n" + " Energy: -77.45811442693798\n", + " Norm of gradient: 0.007527545313228491\n", + " Regularization hyperparameter: 1.0331840601034004\n", + " Variation hyperparameter: 0.7287076370767558\n" ] } ], diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index 0e5e00a37..7f9979885 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -350,10 +350,10 @@

Entanglement forging\n" diff --git a/tutorials/06-fermion-operator.html b/tutorials/06-fermion-operator.html index 0fbdad770..aae1dd3bf 100644 --- a/tutorials/06-fermion-operator.html +++ b/tutorials/06-fermion-operator.html @@ -250,9 +250,9 @@

The FermionOperator class 
 FermionOperator({
+    (cre_a(3), des_a(0)): -0.25,
     (cre_b(1), des_b(5), cre_a(4)): 1+1j,
-    (cre_a(0), des_a(3)): 0.5,
-    (cre_a(3), des_a(0)): -0.25
+    (cre_a(0), des_a(3)): 0.5
 })
@@ -271,7 +271,7 @@

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

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

@@ -299,17 +299,17 @@

The FermionOperator class 
 FermionOperator({
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
+    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
     (cre_a(3), des_a(0)): -0.5,
+    (cre_b(2)): 0-0.25j,
+    (cre_b(1), des_b(5), cre_a(4)): 2+2j,
+    (des_a(3), des_b(3)): 0.0625,
     (cre_a(0), des_a(3)): 1,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
     (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
-    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
-    (des_a(3), des_b(3)): 0.0625,
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
-    (cre_b(2)): 0-0.25j,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
-    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
-    (cre_b(1), des_b(5), cre_a(4)): 2+2j
+    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j
 })
@@ -334,17 +334,17 @@

The FermionOperator class 
 FermionOperator({
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
+    (cre_a(3), des_a(0), cre_b(2)): -1,
     (cre_a(3), des_a(0)): 0+3j,
+    (cre_b(2)): -5,
+    (cre_b(1), des_b(5), cre_a(4)): 12-12j,
+    (des_a(3), des_b(3)): 0-1.25j,
     (cre_a(0), des_a(3)): 0-6j,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
     (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
-    (cre_a(0), des_a(3), cre_b(2)): 2,
-    (des_a(3), des_b(3)): 0-1.25j,
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
-    (cre_b(2)): -5,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
-    (cre_a(3), des_a(0), cre_b(2)): -1,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
-    (cre_b(1), des_b(5), cre_a(4)): 12-12j
+    (cre_a(0), des_a(3), cre_b(2)): 2
 })
@@ -365,15 +365,15 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(0), des_a(3)): 0-6j,
     (cre_a(3), des_a(0)): 0+3j,
-    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
+    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
     (cre_b(2), cre_a(3), des_a(0)): -1,
     (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
+    (cre_a(0), des_a(3)): 0-6j,
     (cre_b(2), cre_a(0), des_a(3)): 2,
-    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
-    (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,
     (cre_b(2)): -5,
+    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
+    (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,
     (des_b(3), des_a(3)): 0+1.25j
 })
@@ -443,11 +443,11 @@

The FermionOperator class 
-array([0.        +0.j        , 0.        +0.j        ,
-       0.        +0.j        , 0.        +0.j        ,
-       0.07133359-0.17842658j, 0.        +0.j        ,
-       0.        +0.j        , 0.        +0.j        ,
-       0.        +0.j        ])
+array([0.       +0.j        , 0.       +0.j        ,
+       0.       +0.j        , 0.       +0.j        ,
+       0.2003273-0.13785949j, 0.       +0.j        ,
+       0.       +0.j        , 0.       +0.j        ,
+       0.       +0.j        ])

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

diff --git a/tutorials/06-fermion-operator.ipynb b/tutorials/06-fermion-operator.ipynb index 3f2ab94bd..8b0132d61 100644 --- a/tutorials/06-fermion-operator.ipynb +++ b/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.229252Z", - "iopub.status.busy": "2024-04-14T06:18:44.229058Z", - "iopub.status.idle": "2024-04-14T06:18:44.832417Z", - "shell.execute_reply": "2024-04-14T06:18:44.831830Z" + "iopub.execute_input": "2024-04-14T06:22:19.429680Z", + "iopub.status.busy": "2024-04-14T06:22:19.429234Z", + "iopub.status.idle": "2024-04-14T06:22:20.046434Z", + "shell.execute_reply": "2024-04-14T06:22:20.045837Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_a(3), des_a(0)): -0.25,\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(0), des_a(3)): 0.5,\n", - " (cre_a(3), des_a(0)): -0.25\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.835251Z", - "iopub.status.busy": "2024-04-14T06:18:44.834609Z", - "iopub.status.idle": "2024-04-14T06:18:44.839042Z", - "shell.execute_reply": "2024-04-14T06:18:44.838488Z" + "iopub.execute_input": "2024-04-14T06:22:20.049021Z", + "iopub.status.busy": "2024-04-14T06:22:20.048599Z", + "iopub.status.idle": "2024-04-14T06:22:20.052764Z", + "shell.execute_reply": "2024-04-14T06:22:20.052179Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" + "'FermionOperator({((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.841616Z", - "iopub.status.busy": "2024-04-14T06:18:44.841166Z", - "iopub.status.idle": "2024-04-14T06:18:44.845540Z", - "shell.execute_reply": "2024-04-14T06:18:44.844944Z" + "iopub.execute_input": "2024-04-14T06:22:20.055237Z", + "iopub.status.busy": "2024-04-14T06:22:20.054812Z", + "iopub.status.idle": "2024-04-14T06:22:20.059043Z", + "shell.execute_reply": "2024-04-14T06:22:20.058523Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (des_a(3), des_b(3)): 0.0625,\n", " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(2)): 0-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(1), des_b(5), cre_a(4)): 2+2j\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.847647Z", - "iopub.status.busy": "2024-04-14T06:18:44.847454Z", - "iopub.status.idle": "2024-04-14T06:18:44.851328Z", - "shell.execute_reply": "2024-04-14T06:18:44.850862Z" + "iopub.execute_input": "2024-04-14T06:22:20.061254Z", + "iopub.status.busy": "2024-04-14T06:22:20.060903Z", + "iopub.status.idle": "2024-04-14T06:22:20.064859Z", + "shell.execute_reply": "2024-04-14T06:22:20.064268Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (des_a(3), des_b(3)): 0-1.25j,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(2)): -5,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 12-12j\n", + " (cre_a(0), des_a(3), cre_b(2)): 2\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.853415Z", - "iopub.status.busy": "2024-04-14T06:18:44.853209Z", - "iopub.status.idle": "2024-04-14T06:18:44.856911Z", - "shell.execute_reply": "2024-04-14T06:18:44.856358Z" + "iopub.execute_input": "2024-04-14T06:22:20.067373Z", + "iopub.status.busy": "2024-04-14T06:22:20.066971Z", + "iopub.status.idle": "2024-04-14T06:22:20.070410Z", + "shell.execute_reply": "2024-04-14T06:22:20.069835Z" } }, "outputs": [ @@ -230,15 +230,15 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", + " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", " (des_b(3), des_a(3)): 0+1.25j\n", "})" ] @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.859289Z", - "iopub.status.busy": "2024-04-14T06:18:44.858935Z", - "iopub.status.idle": "2024-04-14T06:18:44.861997Z", - "shell.execute_reply": "2024-04-14T06:18:44.861423Z" + "iopub.execute_input": "2024-04-14T06:22:20.072586Z", + "iopub.status.busy": "2024-04-14T06:22:20.072268Z", + "iopub.status.idle": "2024-04-14T06:22:20.075241Z", + "shell.execute_reply": "2024-04-14T06:22:20.074664Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.864138Z", - "iopub.status.busy": "2024-04-14T06:18:44.863952Z", - "iopub.status.idle": "2024-04-14T06:18:44.868449Z", - "shell.execute_reply": "2024-04-14T06:18:44.867972Z" + "iopub.execute_input": "2024-04-14T06:22:20.077380Z", + "iopub.status.busy": "2024-04-14T06:22:20.077189Z", + "iopub.status.idle": "2024-04-14T06:22:20.081439Z", + "shell.execute_reply": "2024-04-14T06:22:20.080947Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.870821Z", - "iopub.status.busy": "2024-04-14T06:18:44.870418Z", - "iopub.status.idle": "2024-04-14T06:18:44.876621Z", - "shell.execute_reply": "2024-04-14T06:18:44.876153Z" + "iopub.execute_input": "2024-04-14T06:22:20.083748Z", + "iopub.status.busy": "2024-04-14T06:22:20.083327Z", + "iopub.status.idle": "2024-04-14T06:22:20.088714Z", + "shell.execute_reply": "2024-04-14T06:22:20.088250Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.07133359-0.17842658j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.2003273-0.13785949j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-04-14T06:18:44.879011Z", - "iopub.status.busy": "2024-04-14T06:18:44.878596Z", - "iopub.status.idle": "2024-04-14T06:18:44.890379Z", - "shell.execute_reply": "2024-04-14T06:18:44.889911Z" + "iopub.execute_input": "2024-04-14T06:22:20.090940Z", + "iopub.status.busy": "2024-04-14T06:22:20.090602Z", + "iopub.status.idle": "2024-04-14T06:22:20.102834Z", + "shell.execute_reply": "2024-04-14T06:22:20.102299Z" } }, "outputs": [