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b/.doctrees/nbsphinx/tutorials/01-introduction.ipynb index f14ab38c7..e3fc47f00 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": "2023-10-25T21:23:43.524850Z", - "iopub.status.busy": "2023-10-25T21:23:43.524180Z", - "iopub.status.idle": "2023-10-25T21:23:43.929037Z", - "shell.execute_reply": "2023-10-25T21:23:43.928146Z" + "iopub.execute_input": "2023-10-25T21:53:36.422033Z", + "iopub.status.busy": "2023-10-25T21:53:36.421607Z", + "iopub.status.idle": "2023-10-25T21:53:36.770566Z", + "shell.execute_reply": "2023-10-25T21:53:36.769858Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:43.934173Z", - "iopub.status.busy": "2023-10-25T21:23:43.932784Z", - "iopub.status.idle": "2023-10-25T21:23:43.939675Z", - "shell.execute_reply": "2023-10-25T21:23:43.938965Z" + "iopub.execute_input": "2023-10-25T21:53:36.775004Z", + "iopub.status.busy": "2023-10-25T21:53:36.774487Z", + "iopub.status.idle": "2023-10-25T21:53:36.779640Z", + "shell.execute_reply": "2023-10-25T21:53:36.778903Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:43.945047Z", - "iopub.status.busy": "2023-10-25T21:23:43.943679Z", - "iopub.status.idle": "2023-10-25T21:23:43.948994Z", - "shell.execute_reply": "2023-10-25T21:23:43.948286Z" + "iopub.execute_input": "2023-10-25T21:53:36.782688Z", + "iopub.status.busy": "2023-10-25T21:53:36.782324Z", + "iopub.status.idle": "2023-10-25T21:53:36.786964Z", + "shell.execute_reply": "2023-10-25T21:53:36.786217Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb b/.doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb index 9e28e01e2..96459fef7 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": "2023-10-25T21:23:45.925733Z", - "iopub.status.busy": "2023-10-25T21:23:45.925236Z", - "iopub.status.idle": "2023-10-25T21:23:46.338739Z", - "shell.execute_reply": "2023-10-25T21:23:46.337893Z" + "iopub.execute_input": "2023-10-25T21:53:38.602093Z", + "iopub.status.busy": "2023-10-25T21:53:38.601841Z", + "iopub.status.idle": "2023-10-25T21:53:38.985484Z", + "shell.execute_reply": "2023-10-25T21:53:38.984468Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.344595Z", - "iopub.status.busy": "2023-10-25T21:23:46.343237Z", - "iopub.status.idle": "2023-10-25T21:23:46.381753Z", - "shell.execute_reply": "2023-10-25T21:23:46.380978Z" + "iopub.execute_input": "2023-10-25T21:53:38.989836Z", + "iopub.status.busy": "2023-10-25T21:53:38.989071Z", + "iopub.status.idle": "2023-10-25T21:53:39.051050Z", + "shell.execute_reply": "2023-10-25T21:53:39.050278Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.387269Z", - "iopub.status.busy": "2023-10-25T21:23:46.386032Z", - "iopub.status.idle": "2023-10-25T21:23:46.400957Z", - "shell.execute_reply": "2023-10-25T21:23:46.400222Z" + "iopub.execute_input": "2023-10-25T21:53:39.064621Z", + "iopub.status.busy": "2023-10-25T21:53:39.064262Z", + "iopub.status.idle": "2023-10-25T21:53:39.077872Z", + "shell.execute_reply": "2023-10-25T21:53:39.077164Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.405880Z", - "iopub.status.busy": "2023-10-25T21:23:46.404686Z", - "iopub.status.idle": "2023-10-25T21:23:46.411997Z", - "shell.execute_reply": "2023-10-25T21:23:46.411293Z" + "iopub.execute_input": "2023-10-25T21:53:39.082834Z", + "iopub.status.busy": "2023-10-25T21:53:39.081654Z", + "iopub.status.idle": "2023-10-25T21:53:39.089958Z", + "shell.execute_reply": "2023-10-25T21:53:39.089197Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb b/.doctrees/nbsphinx/tutorials/03-double-factorized.ipynb index a26625c33..dad276ce2 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": "2023-10-25T21:23:48.294613Z", - "iopub.status.busy": "2023-10-25T21:23:48.294371Z", - "iopub.status.idle": "2023-10-25T21:23:48.809817Z", - "shell.execute_reply": "2023-10-25T21:23:48.808969Z" + "iopub.execute_input": "2023-10-25T21:53:40.985297Z", + "iopub.status.busy": "2023-10-25T21:53:40.984655Z", + "iopub.status.idle": "2023-10-25T21:53:41.493651Z", + "shell.execute_reply": "2023-10-25T21:53:41.492879Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.821135Z", - "iopub.status.busy": "2023-10-25T21:23:48.820349Z", - "iopub.status.idle": "2023-10-25T21:23:48.828642Z", - "shell.execute_reply": "2023-10-25T21:23:48.827863Z" + "iopub.execute_input": "2023-10-25T21:53:41.497703Z", + "iopub.status.busy": "2023-10-25T21:53:41.497199Z", + "iopub.status.idle": "2023-10-25T21:53:41.504110Z", + "shell.execute_reply": "2023-10-25T21:53:41.503540Z" } }, "outputs": [ @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.832543Z", - "iopub.status.busy": "2023-10-25T21:23:48.831797Z", - "iopub.status.idle": "2023-10-25T21:23:48.838100Z", - "shell.execute_reply": "2023-10-25T21:23:48.837253Z" + "iopub.execute_input": "2023-10-25T21:53:41.507131Z", + "iopub.status.busy": "2023-10-25T21:53:41.506795Z", + "iopub.status.idle": "2023-10-25T21:53:41.511343Z", + "shell.execute_reply": "2023-10-25T21:53:41.510807Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.842693Z", - "iopub.status.busy": "2023-10-25T21:23:48.841984Z", - "iopub.status.idle": "2023-10-25T21:23:48.847119Z", - "shell.execute_reply": "2023-10-25T21:23:48.846346Z" + "iopub.execute_input": "2023-10-25T21:53:41.514318Z", + "iopub.status.busy": "2023-10-25T21:53:41.513949Z", + "iopub.status.idle": "2023-10-25T21:53:41.518651Z", + "shell.execute_reply": "2023-10-25T21:53:41.517792Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.850779Z", - "iopub.status.busy": "2023-10-25T21:23:48.850094Z", - "iopub.status.idle": "2023-10-25T21:23:48.859338Z", - "shell.execute_reply": "2023-10-25T21:23:48.858506Z" + "iopub.execute_input": "2023-10-25T21:53:41.521969Z", + "iopub.status.busy": "2023-10-25T21:53:41.521553Z", + "iopub.status.idle": "2023-10-25T21:53:41.526968Z", + "shell.execute_reply": "2023-10-25T21:53:41.526313Z" } }, "outputs": [ @@ -366,10 +366,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.863166Z", - "iopub.status.busy": "2023-10-25T21:23:48.862637Z", - "iopub.status.idle": "2023-10-25T21:23:48.879033Z", - "shell.execute_reply": "2023-10-25T21:23:48.878249Z" + "iopub.execute_input": "2023-10-25T21:53:41.529813Z", + "iopub.status.busy": "2023-10-25T21:53:41.529471Z", + "iopub.status.idle": "2023-10-25T21:53:41.543792Z", + "shell.execute_reply": "2023-10-25T21:53:41.543084Z" } }, "outputs": [ @@ -408,10 +408,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.882909Z", - "iopub.status.busy": "2023-10-25T21:23:48.882377Z", - "iopub.status.idle": "2023-10-25T21:23:48.896752Z", - "shell.execute_reply": "2023-10-25T21:23:48.895989Z" + "iopub.execute_input": "2023-10-25T21:53:41.548578Z", + "iopub.status.busy": "2023-10-25T21:53:41.547991Z", + "iopub.status.idle": "2023-10-25T21:53:41.558765Z", + "shell.execute_reply": "2023-10-25T21:53:41.558188Z" } }, "outputs": [ @@ -449,10 +449,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.902302Z", - "iopub.status.busy": "2023-10-25T21:23:48.901616Z", - "iopub.status.idle": "2023-10-25T21:23:48.966799Z", - "shell.execute_reply": "2023-10-25T21:23:48.966016Z" + "iopub.execute_input": "2023-10-25T21:53:41.561180Z", + "iopub.status.busy": "2023-10-25T21:53:41.560905Z", + "iopub.status.idle": "2023-10-25T21:53:41.619285Z", + "shell.execute_reply": "2023-10-25T21:53:41.618575Z" } }, "outputs": [ @@ -492,10 +492,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.970208Z", - "iopub.status.busy": "2023-10-25T21:23:48.969817Z", - "iopub.status.idle": "2023-10-25T21:23:49.017937Z", - "shell.execute_reply": "2023-10-25T21:23:49.016112Z" + "iopub.execute_input": "2023-10-25T21:53:41.622724Z", + "iopub.status.busy": "2023-10-25T21:53:41.622148Z", + "iopub.status.idle": "2023-10-25T21:53:41.662416Z", + "shell.execute_reply": "2023-10-25T21:53:41.661522Z" } }, "outputs": [ @@ -534,10 +534,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:49.021196Z", - "iopub.status.busy": "2023-10-25T21:23:49.020887Z", - "iopub.status.idle": "2023-10-25T21:23:49.042311Z", - "shell.execute_reply": "2023-10-25T21:23:49.041291Z" + "iopub.execute_input": "2023-10-25T21:53:41.665700Z", + "iopub.status.busy": "2023-10-25T21:53:41.665151Z", + "iopub.status.idle": "2023-10-25T21:53:41.682901Z", + "shell.execute_reply": "2023-10-25T21:53:41.682093Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/tutorials/04-lucj.ipynb b/.doctrees/nbsphinx/tutorials/04-lucj.ipynb index 639fc5f16..70307138c 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": "2023-10-25T21:23:51.665521Z", - "iopub.status.busy": "2023-10-25T21:23:51.665085Z", - "iopub.status.idle": "2023-10-25T21:23:52.357935Z", - "shell.execute_reply": "2023-10-25T21:23:52.356945Z" + "iopub.execute_input": "2023-10-25T21:53:44.078429Z", + "iopub.status.busy": "2023-10-25T21:53:44.077924Z", + "iopub.status.idle": "2023-10-25T21:53:44.812655Z", + "shell.execute_reply": "2023-10-25T21:53:44.811830Z" } }, "outputs": [ @@ -32,7 +32,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "CASCI E = -77.6290254326717 E(CI) = -3.57322412553862 S^2 = 0.0000000\n" + "CASCI E = -77.6290254326718 E(CI) = -3.57322412553863 S^2 = 0.0000000\n" ] } ], @@ -110,10 +110,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:52.362155Z", - "iopub.status.busy": "2023-10-25T21:23:52.361561Z", - "iopub.status.idle": "2023-10-25T21:23:52.812222Z", - "shell.execute_reply": "2023-10-25T21:23:52.811400Z" + "iopub.execute_input": "2023-10-25T21:53:44.817817Z", + "iopub.status.busy": "2023-10-25T21:53:44.816247Z", + "iopub.status.idle": "2023-10-25T21:53:45.434451Z", + "shell.execute_reply": "2023-10-25T21:53:45.433734Z" } }, "outputs": [ @@ -121,14 +121,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "E(CCSD) = -77.49387212754469 E_corr = -0.04824536314851825\n" + "E(CCSD) = -77.49387212754468 E_corr = -0.0482453631485136\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -77.4697560002168\n" + "Energy at initialialization: -77.46975600021709\n" ] } ], @@ -176,10 +176,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:52.815997Z", - "iopub.status.busy": "2023-10-25T21:23:52.815720Z", - "iopub.status.idle": "2023-10-25T21:25:22.591616Z", - "shell.execute_reply": "2023-10-25T21:25:22.590819Z" + "iopub.execute_input": "2023-10-25T21:53:45.439326Z", + "iopub.status.busy": "2023-10-25T21:53:45.438024Z", + "iopub.status.idle": "2023-10-25T21:55:25.791712Z", + "shell.execute_reply": "2023-10-25T21:55:25.791019Z" } }, "outputs": [ @@ -191,12 +191,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.62899894653802\n", - " x: [-1.006e-01 8.255e-01 ... -4.338e-01 2.720e-02]\n", - " nit: 259\n", - " jac: [-1.606e-04 1.421e-06 ... 3.723e-04 -5.002e-04]\n", - " nfev: 20878\n", - " njev: 286\n", + " fun: -77.62901312277772\n", + " x: [-6.514e-01 2.992e-01 ... -3.724e-01 -2.902e-02]\n", + " nit: 311\n", + " jac: [ 2.132e-05 -1.847e-05 ... -3.268e-05 -2.274e-05]\n", + " nfev: 24163\n", + " njev: 331\n", " hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n" ] } @@ -251,10 +251,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:25:22.595894Z", - "iopub.status.busy": "2023-10-25T21:25:22.595650Z", - "iopub.status.idle": "2023-10-25T21:26:59.705928Z", - "shell.execute_reply": "2023-10-25T21:26:59.705132Z" + "iopub.execute_input": "2023-10-25T21:55:25.795545Z", + "iopub.status.busy": "2023-10-25T21:55:25.795176Z", + "iopub.status.idle": "2023-10-25T21:56:39.495475Z", + "shell.execute_reply": "2023-10-25T21:56:39.494482Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.62880193004261\n", - " x: [-1.281e+00 2.459e-01 ... -3.052e-01 2.119e-01]\n", - " nit: 452\n", - " jac: [-5.116e-04 2.771e-04 ... 7.461e-04 -2.089e-04]\n", - " nfev: 22513\n", - " njev: 479\n", + " fun: -77.62654295304475\n", + " x: [-3.511e-01 9.702e-01 ... 2.266e-01 6.193e-01]\n", + " nit: 360\n", + " jac: [ 4.547e-05 -2.217e-04 ... 6.537e-05 9.805e-05]\n", + " nfev: 17954\n", + " njev: 382\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb index 149c964fd..05eb57a0e 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": "2023-10-25T21:27:01.884220Z", - "iopub.status.busy": "2023-10-25T21:27:01.883676Z", - "iopub.status.idle": "2023-10-25T21:27:02.522578Z", - "shell.execute_reply": "2023-10-25T21:27:02.521751Z" + "iopub.execute_input": "2023-10-25T21:56:41.347499Z", + "iopub.status.busy": "2023-10-25T21:56:41.347061Z", + "iopub.status.idle": "2023-10-25T21:56:41.952534Z", + "shell.execute_reply": "2023-10-25T21:56:41.951903Z" } }, "outputs": [ @@ -32,7 +32,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "CASCI E = -75.7079508859772 E(CI) = -14.3336207346501 S^2 = 0.0000000\n" + "CASCI E = -75.7079508859772 E(CI) = -14.3336207346504 S^2 = 0.0000000\n" ] } ], @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:02.526619Z", - "iopub.status.busy": "2023-10-25T21:27:02.525991Z", - "iopub.status.idle": "2023-10-25T21:27:02.557501Z", - "shell.execute_reply": "2023-10-25T21:27:02.556748Z" + "iopub.execute_input": "2023-10-25T21:56:41.956825Z", + "iopub.status.busy": "2023-10-25T21:56:41.955773Z", + "iopub.status.idle": "2023-10-25T21:56:41.984310Z", + "shell.execute_reply": "2023-10-25T21:56:41.983733Z" } }, "outputs": [ @@ -101,7 +101,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -75.68366174447617\n" + "Energy at initialialization: -75.68366174447614\n" ] } ], @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:02.561378Z", - "iopub.status.busy": "2023-10-25T21:27:02.560889Z", - "iopub.status.idle": "2023-10-25T21:27:05.416744Z", - "shell.execute_reply": "2023-10-25T21:27:05.415865Z" + "iopub.execute_input": "2023-10-25T21:56:41.987584Z", + "iopub.status.busy": "2023-10-25T21:56:41.987058Z", + "iopub.status.idle": "2023-10-25T21:56:44.585083Z", + "shell.execute_reply": "2023-10-25T21:56:44.584230Z" } }, "outputs": [ @@ -150,7 +150,7 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.69448131274586\n", + " fun: -75.69448131178467\n", " x: [ 1.354e+00 9.651e-02 -1.863e-03 1.095e+00 -2.132e-01]\n", " nfev: 100\n", " maxcv: 0.0\n" diff --git a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb index 3448c0113..bd91d074e 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": "2023-10-25T21:27:07.275796Z", - "iopub.status.busy": "2023-10-25T21:27:07.274550Z", - "iopub.status.idle": "2023-10-25T21:27:07.703717Z", - "shell.execute_reply": "2023-10-25T21:27:07.702905Z" + "iopub.execute_input": "2023-10-25T21:56:46.230891Z", + "iopub.status.busy": "2023-10-25T21:56:46.230482Z", + "iopub.status.idle": "2023-10-25T21:56:46.593704Z", + "shell.execute_reply": "2023-10-25T21:56:46.592852Z" } }, "outputs": [ @@ -41,8 +41,8 @@ "text/plain": [ "FermionOperator({\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_a(0), des_a(3)): 0.5\n", + " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_a(3), des_a(0)): -0.25\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.707846Z", - "iopub.status.busy": "2023-10-25T21:27:07.707269Z", - "iopub.status.idle": "2023-10-25T21:27:07.712409Z", - "shell.execute_reply": "2023-10-25T21:27:07.711604Z" + "iopub.execute_input": "2023-10-25T21:56:46.597330Z", + "iopub.status.busy": "2023-10-25T21:56:46.596978Z", + "iopub.status.idle": "2023-10-25T21:56:46.604015Z", + "shell.execute_reply": "2023-10-25T21:56:46.603028Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.715789Z", - "iopub.status.busy": "2023-10-25T21:27:07.715530Z", - "iopub.status.idle": "2023-10-25T21:27:07.721561Z", - "shell.execute_reply": "2023-10-25T21:27:07.720884Z" + "iopub.execute_input": "2023-10-25T21:56:46.607682Z", + "iopub.status.busy": "2023-10-25T21:56:46.607460Z", + "iopub.status.idle": "2023-10-25T21:56:46.614940Z", + "shell.execute_reply": "2023-10-25T21:56:46.614327Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\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(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_a(0), des_a(3), 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(1), des_b(5), cre_a(4)): 2+2j,\n", - " (cre_a(0), des_a(3)): 1\n", + " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.724965Z", - "iopub.status.busy": "2023-10-25T21:27:07.724704Z", - "iopub.status.idle": "2023-10-25T21:27:07.730097Z", - "shell.execute_reply": "2023-10-25T21:27:07.729253Z" + "iopub.execute_input": "2023-10-25T21:56:46.618541Z", + "iopub.status.busy": "2023-10-25T21:56:46.618310Z", + "iopub.status.idle": "2023-10-25T21:56:46.624843Z", + "shell.execute_reply": "2023-10-25T21:56:46.624168Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_a(0), des_a(3), 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(1), des_b(5), cre_a(4)): 12-12j,\n", - " (cre_a(0), des_a(3)): 0-6j\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.734664Z", - "iopub.status.busy": "2023-10-25T21:27:07.733116Z", - "iopub.status.idle": "2023-10-25T21:27:07.744014Z", - "shell.execute_reply": "2023-10-25T21:27:07.742764Z" + "iopub.execute_input": "2023-10-25T21:56:46.628819Z", + "iopub.status.busy": "2023-10-25T21:56:46.628590Z", + "iopub.status.idle": "2023-10-25T21:56:46.634834Z", + "shell.execute_reply": "2023-10-25T21:56:46.634045Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\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_a(0), des_a(3)): 0-6j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_b(2)): -5,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\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", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.749345Z", - "iopub.status.busy": "2023-10-25T21:27:07.747812Z", - "iopub.status.idle": "2023-10-25T21:27:07.756563Z", - "shell.execute_reply": "2023-10-25T21:27:07.755807Z" + "iopub.execute_input": "2023-10-25T21:56:46.638995Z", + "iopub.status.busy": "2023-10-25T21:56:46.638794Z", + "iopub.status.idle": "2023-10-25T21:56:46.644017Z", + "shell.execute_reply": "2023-10-25T21:56:46.643220Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.762014Z", - "iopub.status.busy": "2023-10-25T21:27:07.759943Z", - "iopub.status.idle": "2023-10-25T21:27:07.768215Z", - "shell.execute_reply": "2023-10-25T21:27:07.767458Z" + "iopub.execute_input": "2023-10-25T21:56:46.649003Z", + "iopub.status.busy": "2023-10-25T21:56:46.648427Z", + "iopub.status.idle": "2023-10-25T21:56:46.655255Z", + "shell.execute_reply": "2023-10-25T21:56:46.654615Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.772421Z", - "iopub.status.busy": "2023-10-25T21:27:07.771553Z", - "iopub.status.idle": "2023-10-25T21:27:07.782554Z", - "shell.execute_reply": "2023-10-25T21:27:07.781741Z" + "iopub.execute_input": "2023-10-25T21:56:46.658481Z", + "iopub.status.busy": "2023-10-25T21:56:46.658055Z", + "iopub.status.idle": "2023-10-25T21:56:46.668426Z", + "shell.execute_reply": "2023-10-25T21:56:46.667669Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.16143936-0.17960871j, 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", + " -0.11069268+0.09977553j, 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": "2023-10-25T21:27:07.785922Z", - "iopub.status.busy": "2023-10-25T21:27:07.785686Z", - "iopub.status.idle": "2023-10-25T21:27:07.805277Z", - "shell.execute_reply": "2023-10-25T21:27:07.804582Z" + "iopub.execute_input": "2023-10-25T21:56:46.673633Z", + "iopub.status.busy": "2023-10-25T21:56:46.672103Z", + "iopub.status.idle": "2023-10-25T21:56:46.689493Z", + "shell.execute_reply": "2023-10-25T21:56:46.688934Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index a84fcf137c8ed3b7ac6792e19428fab11edd12be..a1011391e62923a371c74f4f8caaf477bef2c4b3 100644 GIT binary patch delta 2567 zcmdUvziSjh6vw%%-y(&Lw_VDuz z^as`KR|=lZUQh3=*PH(fUZw*t;+Ws*m-*pO^#y}FbN5C!JsTtl;m{HlmaJDbwrm-$ 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    Bases: NamedTuple

    A fermionic action.

    -

    Create new instance of FermionAction(action, spin, orb)

    action: bool¶
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"ffsim.FermionAction"]], "fermionoperator (class in ffsim)": [[0, "ffsim.FermionOperator"]], "hopgateansatzoperator (class in ffsim)": [[0, "ffsim.HopGateAnsatzOperator"]], "moleculardata (class in ffsim)": [[0, "ffsim.MolecularData"]], "molecularhamiltonian (class in ffsim)": [[0, "ffsim.MolecularHamiltonian"]], "supportsapplyunitary (class in ffsim)": [[0, "ffsim.SupportsApplyUnitary"]], "supportsapproximateequality (class in ffsim)": [[0, "ffsim.SupportsApproximateEquality"]], "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"]], "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_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"]], "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"]], "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.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "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"]], "ffsim": [[0, "module-ffsim"]], "final_orbital_rotation (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.final_orbital_rotation"]], "from_hartree_fock() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_hartree_fock"]], "from_molecular_hamiltonian() (ffsim.doublefactorizedhamiltonian static method)": [[0, "ffsim.DoubleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_parameters() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_t_amplitudes"]], "hamiltonian (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.hamiltonian"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.random"], [4, "module-ffsim.testing"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "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.ucjoperator property)": [[0, "ffsim.UCJOperator.norb"]], "normal_ordered() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.normal_ordered"]], "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_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.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "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_one_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_one_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "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_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_tensor"]], "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"]], "diag_coulomb_linop() (in module ffsim.contract)": [[1, "ffsim.contract.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "num_op_sum_linop() (in module ffsim.contract)": [[1, "ffsim.contract.num_op_sum_linop"]], "one_body_linop() (in module ffsim.contract)": [[1, "ffsim.contract.one_body_linop"]], "apply_matrix_to_slices() (in module ffsim.linalg)": [[2, "ffsim.linalg.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg)": [[2, "ffsim.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[2, "module-ffsim.linalg"]], "givens_decomposition() (in module ffsim.linalg)": [[2, "ffsim.linalg.givens_decomposition"]], "is_antihermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_unitary"]], "lup() (in module ffsim.linalg)": [[2, "ffsim.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "ffsim.random": [[3, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[3, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[3, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[3, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[3, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[3, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[3, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[3, "ffsim.random.random_unitary"]], "ffsim.testing": [[4, "module-ffsim.testing"]], "random_nelec() (in module ffsim.testing)": [[4, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[4, "ffsim.testing.random_occupied_orbitals"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index f14ab38c7..e3fc47f00 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:43.524850Z", - "iopub.status.busy": "2023-10-25T21:23:43.524180Z", - "iopub.status.idle": "2023-10-25T21:23:43.929037Z", - "shell.execute_reply": "2023-10-25T21:23:43.928146Z" + "iopub.execute_input": "2023-10-25T21:53:36.422033Z", + "iopub.status.busy": "2023-10-25T21:53:36.421607Z", + "iopub.status.idle": "2023-10-25T21:53:36.770566Z", + "shell.execute_reply": "2023-10-25T21:53:36.769858Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:43.934173Z", - "iopub.status.busy": "2023-10-25T21:23:43.932784Z", - "iopub.status.idle": "2023-10-25T21:23:43.939675Z", - "shell.execute_reply": "2023-10-25T21:23:43.938965Z" + "iopub.execute_input": "2023-10-25T21:53:36.775004Z", + "iopub.status.busy": "2023-10-25T21:53:36.774487Z", + "iopub.status.idle": "2023-10-25T21:53:36.779640Z", + "shell.execute_reply": "2023-10-25T21:53:36.778903Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:43.945047Z", - "iopub.status.busy": "2023-10-25T21:23:43.943679Z", - "iopub.status.idle": "2023-10-25T21:23:43.948994Z", - "shell.execute_reply": "2023-10-25T21:23:43.948286Z" + "iopub.execute_input": "2023-10-25T21:53:36.782688Z", + "iopub.status.busy": "2023-10-25T21:53:36.782324Z", + "iopub.status.idle": "2023-10-25T21:53:36.786964Z", + "shell.execute_reply": "2023-10-25T21:53:36.786217Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 9e28e01e2..96459fef7 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": "2023-10-25T21:23:45.925733Z", - "iopub.status.busy": "2023-10-25T21:23:45.925236Z", - "iopub.status.idle": "2023-10-25T21:23:46.338739Z", - "shell.execute_reply": "2023-10-25T21:23:46.337893Z" + "iopub.execute_input": "2023-10-25T21:53:38.602093Z", + "iopub.status.busy": "2023-10-25T21:53:38.601841Z", + "iopub.status.idle": "2023-10-25T21:53:38.985484Z", + "shell.execute_reply": "2023-10-25T21:53:38.984468Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.344595Z", - "iopub.status.busy": "2023-10-25T21:23:46.343237Z", - "iopub.status.idle": "2023-10-25T21:23:46.381753Z", - "shell.execute_reply": "2023-10-25T21:23:46.380978Z" + "iopub.execute_input": "2023-10-25T21:53:38.989836Z", + "iopub.status.busy": "2023-10-25T21:53:38.989071Z", + "iopub.status.idle": "2023-10-25T21:53:39.051050Z", + "shell.execute_reply": "2023-10-25T21:53:39.050278Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.387269Z", - "iopub.status.busy": "2023-10-25T21:23:46.386032Z", - "iopub.status.idle": "2023-10-25T21:23:46.400957Z", - "shell.execute_reply": "2023-10-25T21:23:46.400222Z" + "iopub.execute_input": "2023-10-25T21:53:39.064621Z", + "iopub.status.busy": "2023-10-25T21:53:39.064262Z", + "iopub.status.idle": "2023-10-25T21:53:39.077872Z", + "shell.execute_reply": "2023-10-25T21:53:39.077164Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:46.405880Z", - "iopub.status.busy": "2023-10-25T21:23:46.404686Z", - "iopub.status.idle": "2023-10-25T21:23:46.411997Z", - "shell.execute_reply": "2023-10-25T21:23:46.411293Z" + "iopub.execute_input": "2023-10-25T21:53:39.082834Z", + "iopub.status.busy": "2023-10-25T21:53:39.081654Z", + "iopub.status.idle": "2023-10-25T21:53:39.089958Z", + "shell.execute_reply": "2023-10-25T21:53:39.089197Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index a26625c33..dad276ce2 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": "2023-10-25T21:23:48.294613Z", - "iopub.status.busy": "2023-10-25T21:23:48.294371Z", - "iopub.status.idle": "2023-10-25T21:23:48.809817Z", - "shell.execute_reply": "2023-10-25T21:23:48.808969Z" + "iopub.execute_input": "2023-10-25T21:53:40.985297Z", + "iopub.status.busy": "2023-10-25T21:53:40.984655Z", + "iopub.status.idle": "2023-10-25T21:53:41.493651Z", + "shell.execute_reply": "2023-10-25T21:53:41.492879Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.821135Z", - "iopub.status.busy": "2023-10-25T21:23:48.820349Z", - "iopub.status.idle": "2023-10-25T21:23:48.828642Z", - "shell.execute_reply": "2023-10-25T21:23:48.827863Z" + "iopub.execute_input": "2023-10-25T21:53:41.497703Z", + "iopub.status.busy": "2023-10-25T21:53:41.497199Z", + "iopub.status.idle": "2023-10-25T21:53:41.504110Z", + "shell.execute_reply": "2023-10-25T21:53:41.503540Z" } }, "outputs": [ @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.832543Z", - "iopub.status.busy": "2023-10-25T21:23:48.831797Z", - "iopub.status.idle": "2023-10-25T21:23:48.838100Z", - "shell.execute_reply": "2023-10-25T21:23:48.837253Z" + "iopub.execute_input": "2023-10-25T21:53:41.507131Z", + "iopub.status.busy": "2023-10-25T21:53:41.506795Z", + "iopub.status.idle": "2023-10-25T21:53:41.511343Z", + "shell.execute_reply": "2023-10-25T21:53:41.510807Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.842693Z", - "iopub.status.busy": "2023-10-25T21:23:48.841984Z", - "iopub.status.idle": "2023-10-25T21:23:48.847119Z", - "shell.execute_reply": "2023-10-25T21:23:48.846346Z" + "iopub.execute_input": "2023-10-25T21:53:41.514318Z", + "iopub.status.busy": "2023-10-25T21:53:41.513949Z", + "iopub.status.idle": "2023-10-25T21:53:41.518651Z", + "shell.execute_reply": "2023-10-25T21:53:41.517792Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.850779Z", - "iopub.status.busy": "2023-10-25T21:23:48.850094Z", - "iopub.status.idle": "2023-10-25T21:23:48.859338Z", - "shell.execute_reply": "2023-10-25T21:23:48.858506Z" + "iopub.execute_input": "2023-10-25T21:53:41.521969Z", + "iopub.status.busy": "2023-10-25T21:53:41.521553Z", + "iopub.status.idle": "2023-10-25T21:53:41.526968Z", + "shell.execute_reply": "2023-10-25T21:53:41.526313Z" } }, "outputs": [ @@ -366,10 +366,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.863166Z", - "iopub.status.busy": "2023-10-25T21:23:48.862637Z", - "iopub.status.idle": "2023-10-25T21:23:48.879033Z", - "shell.execute_reply": "2023-10-25T21:23:48.878249Z" + "iopub.execute_input": "2023-10-25T21:53:41.529813Z", + "iopub.status.busy": "2023-10-25T21:53:41.529471Z", + "iopub.status.idle": "2023-10-25T21:53:41.543792Z", + "shell.execute_reply": "2023-10-25T21:53:41.543084Z" } }, "outputs": [ @@ -408,10 +408,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.882909Z", - "iopub.status.busy": "2023-10-25T21:23:48.882377Z", - "iopub.status.idle": "2023-10-25T21:23:48.896752Z", - "shell.execute_reply": "2023-10-25T21:23:48.895989Z" + "iopub.execute_input": "2023-10-25T21:53:41.548578Z", + "iopub.status.busy": "2023-10-25T21:53:41.547991Z", + "iopub.status.idle": "2023-10-25T21:53:41.558765Z", + "shell.execute_reply": "2023-10-25T21:53:41.558188Z" } }, "outputs": [ @@ -449,10 +449,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.902302Z", - "iopub.status.busy": "2023-10-25T21:23:48.901616Z", - "iopub.status.idle": "2023-10-25T21:23:48.966799Z", - "shell.execute_reply": "2023-10-25T21:23:48.966016Z" + "iopub.execute_input": "2023-10-25T21:53:41.561180Z", + "iopub.status.busy": "2023-10-25T21:53:41.560905Z", + "iopub.status.idle": "2023-10-25T21:53:41.619285Z", + "shell.execute_reply": "2023-10-25T21:53:41.618575Z" } }, "outputs": [ @@ -492,10 +492,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:48.970208Z", - "iopub.status.busy": "2023-10-25T21:23:48.969817Z", - "iopub.status.idle": "2023-10-25T21:23:49.017937Z", - "shell.execute_reply": "2023-10-25T21:23:49.016112Z" + "iopub.execute_input": "2023-10-25T21:53:41.622724Z", + "iopub.status.busy": "2023-10-25T21:53:41.622148Z", + "iopub.status.idle": "2023-10-25T21:53:41.662416Z", + "shell.execute_reply": "2023-10-25T21:53:41.661522Z" } }, "outputs": [ @@ -534,10 +534,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:23:49.021196Z", - "iopub.status.busy": "2023-10-25T21:23:49.020887Z", - "iopub.status.idle": "2023-10-25T21:23:49.042311Z", - "shell.execute_reply": "2023-10-25T21:23:49.041291Z" + "iopub.execute_input": "2023-10-25T21:53:41.665700Z", + "iopub.status.busy": "2023-10-25T21:53:41.665151Z", + "iopub.status.idle": "2023-10-25T21:53:41.682901Z", + "shell.execute_reply": "2023-10-25T21:53:41.682093Z" } }, "outputs": [ diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 55371ac7d..88bcfe48d 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -96,7 +96,7 @@

    The local unitary cluster Jastrow (LUCJ) ansatz 
     converged SCF energy = -77.4456267643962
-CASCI E = -77.6290254326717  E(CI) = -3.57322412553862  S^2 = 0.0000000
+CASCI E = -77.6290254326718  E(CI) = -3.57322412553863  S^2 = 0.0000000
    @@ -150,8 +150,8 @@

    The unitary cluster Jastrow (UCJ) ansatz 
    -E(CCSD) = -77.49387212754469  E_corr = -0.04824536314851825
-Energy at initialialization: -77.4697560002168
+E(CCSD) = -77.49387212754468  E_corr = -0.0482453631485136
+Energy at initialialization: -77.46975600021709

    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.)

    @@ -192,12 +192,12 @@

    The unitary cluster Jastrow (UCJ) ansatz\n" ] } @@ -251,10 +251,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:25:22.595894Z", - "iopub.status.busy": "2023-10-25T21:25:22.595650Z", - "iopub.status.idle": "2023-10-25T21:26:59.705928Z", - "shell.execute_reply": "2023-10-25T21:26:59.705132Z" + "iopub.execute_input": "2023-10-25T21:55:25.795545Z", + "iopub.status.busy": "2023-10-25T21:55:25.795176Z", + "iopub.status.idle": "2023-10-25T21:56:39.495475Z", + "shell.execute_reply": "2023-10-25T21:56:39.494482Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.62880193004261\n", - " x: [-1.281e+00 2.459e-01 ... -3.052e-01 2.119e-01]\n", - " nit: 452\n", - " jac: [-5.116e-04 2.771e-04 ... 7.461e-04 -2.089e-04]\n", - " nfev: 22513\n", - " njev: 479\n", + " fun: -77.62654295304475\n", + " x: [-3.511e-01 9.702e-01 ... 2.266e-01 6.193e-01]\n", + " nit: 360\n", + " jac: [ 4.547e-05 -2.217e-04 ... 6.537e-05 9.805e-05]\n", + " nfev: 17954\n", + " njev: 382\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index 4e19ae44f..8acb6e43c 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -102,7 +102,7 @@

    Entanglement forging 
     converged SCF energy = -75.6787887956297
-CASCI E = -75.7079508859772  E(CI) = -14.3336207346501  S^2 = 0.0000000
+CASCI E = -75.7079508859772  E(CI) = -14.3336207346504  S^2 = 0.0000000
    @@ -139,7 +139,7 @@

    Entanglement forging 
    -Energy at initialialization: -75.68366174447617
+Energy at initialialization: -75.68366174447614

    @@ -178,7 +178,7 @@

    Entanglement forgingThe FermionOperator class
     FermionOperator({
     (cre_b(1), des_b(5), cre_a(4)): 1+1j,
-    (cre_a(3), des_a(0)): -0.25,
-    (cre_a(0), des_a(3)): 0.5
+    (cre_a(0), des_a(3)): 0.5,
+    (cre_a(3), des_a(0)): -0.25
 })

    @@ -99,7 +99,7 @@

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

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

    @@ -127,17 +127,17 @@

    The FermionOperator class 
     FermionOperator({
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
-    (cre_b(2)): 0-0.25j,
-    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
-    (cre_a(3), des_a(0)): -0.5,
-    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
+    (cre_b(1), des_b(5), cre_a(4)): 2+2j,
+    (cre_a(0), des_a(3)): 1,
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
     (cre_a(0), des_a(3), 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(1), des_b(5), cre_a(4)): 2+2j,
-    (cre_a(0), des_a(3)): 1
+    (cre_a(3), des_a(0)): -0.5,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
+    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
+    (cre_b(2)): 0-0.25j,
+    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j
 })
    @@ -162,17 +162,17 @@

    The FermionOperator class 
     FermionOperator({
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
-    (cre_b(2)): -5,
-    (cre_a(3), des_a(0), cre_b(2)): -1,
-    (cre_a(3), des_a(0)): 0+3j,
-    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
+    (cre_b(1), des_b(5), cre_a(4)): 12-12j,
+    (cre_a(0), des_a(3)): 0-6j,
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
     (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(1), des_b(5), cre_a(4)): 12-12j,
-    (cre_a(0), des_a(3)): 0-6j
+    (cre_a(3), des_a(0)): 0+3j,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
+    (cre_a(3), des_a(0), cre_b(2)): -1,
+    (cre_b(2)): -5,
+    (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j
 })
    @@ -193,16 +193,16 @@

    The FermionOperator class 
     FermionOperator({
-    (cre_a(3), des_a(0)): 0+3j,
-    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
-    (cre_a(0), des_a(3)): 0-6j,
+    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
+    (cre_b(2)): -5,
     (cre_b(2), cre_a(3), des_a(0)): -1,
+    (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,
     (cre_b(2), cre_a(0), des_a(3)): 2,
-    (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
-    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
+    (cre_a(0), des_a(3)): 0-6j,
     (des_b(3), des_a(3)): 0+1.25j,
-    (cre_b(2)): -5,
-    (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j
+    (cre_a(3), des_a(0)): 0+3j,
+    (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j
 })
    @@ -271,11 +271,11 @@

    The FermionOperator class 
    -array([0.        +0.j        , 0.        +0.j        ,
-       0.        +0.j        , 0.        +0.j        ,
-       0.16143936-0.17960871j, 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        ,
+       -0.11069268+0.09977553j,  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 3448c0113..bd91d074e 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": "2023-10-25T21:27:07.275796Z", - "iopub.status.busy": "2023-10-25T21:27:07.274550Z", - "iopub.status.idle": "2023-10-25T21:27:07.703717Z", - "shell.execute_reply": "2023-10-25T21:27:07.702905Z" + "iopub.execute_input": "2023-10-25T21:56:46.230891Z", + "iopub.status.busy": "2023-10-25T21:56:46.230482Z", + "iopub.status.idle": "2023-10-25T21:56:46.593704Z", + "shell.execute_reply": "2023-10-25T21:56:46.592852Z" } }, "outputs": [ @@ -41,8 +41,8 @@ "text/plain": [ "FermionOperator({\n", " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", - " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_a(0), des_a(3)): 0.5\n", + " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_a(3), des_a(0)): -0.25\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.707846Z", - "iopub.status.busy": "2023-10-25T21:27:07.707269Z", - "iopub.status.idle": "2023-10-25T21:27:07.712409Z", - "shell.execute_reply": "2023-10-25T21:27:07.711604Z" + "iopub.execute_input": "2023-10-25T21:56:46.597330Z", + "iopub.status.busy": "2023-10-25T21:56:46.596978Z", + "iopub.status.idle": "2023-10-25T21:56:46.604015Z", + "shell.execute_reply": "2023-10-25T21:56:46.603028Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.715789Z", - "iopub.status.busy": "2023-10-25T21:27:07.715530Z", - "iopub.status.idle": "2023-10-25T21:27:07.721561Z", - "shell.execute_reply": "2023-10-25T21:27:07.720884Z" + "iopub.execute_input": "2023-10-25T21:56:46.607682Z", + "iopub.status.busy": "2023-10-25T21:56:46.607460Z", + "iopub.status.idle": "2023-10-25T21:56:46.614940Z", + "shell.execute_reply": "2023-10-25T21:56:46.614327Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\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(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (cre_a(0), des_a(3)): 1,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_a(0), des_a(3), 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(1), des_b(5), cre_a(4)): 2+2j,\n", - " (cre_a(0), des_a(3)): 1\n", + " (cre_a(3), des_a(0)): -0.5,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.724965Z", - "iopub.status.busy": "2023-10-25T21:27:07.724704Z", - "iopub.status.idle": "2023-10-25T21:27:07.730097Z", - "shell.execute_reply": "2023-10-25T21:27:07.729253Z" + "iopub.execute_input": "2023-10-25T21:56:46.618541Z", + "iopub.status.busy": "2023-10-25T21:56:46.618310Z", + "iopub.status.idle": "2023-10-25T21:56:46.624843Z", + "shell.execute_reply": "2023-10-25T21:56:46.624168Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0), cre_b(2)): -1,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_a(0), des_a(3), 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(1), des_b(5), cre_a(4)): 12-12j,\n", - " (cre_a(0), des_a(3)): 0-6j\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(2)): -5,\n", + " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.734664Z", - "iopub.status.busy": "2023-10-25T21:27:07.733116Z", - "iopub.status.idle": "2023-10-25T21:27:07.744014Z", - "shell.execute_reply": "2023-10-25T21:27:07.742764Z" + "iopub.execute_input": "2023-10-25T21:56:46.628819Z", + "iopub.status.busy": "2023-10-25T21:56:46.628590Z", + "iopub.status.idle": "2023-10-25T21:56:46.634834Z", + "shell.execute_reply": "2023-10-25T21:56:46.634045Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\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_a(0), des_a(3)): 0-6j,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_b(2)): -5,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\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", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.749345Z", - "iopub.status.busy": "2023-10-25T21:27:07.747812Z", - "iopub.status.idle": "2023-10-25T21:27:07.756563Z", - "shell.execute_reply": "2023-10-25T21:27:07.755807Z" + "iopub.execute_input": "2023-10-25T21:56:46.638995Z", + "iopub.status.busy": "2023-10-25T21:56:46.638794Z", + "iopub.status.idle": "2023-10-25T21:56:46.644017Z", + "shell.execute_reply": "2023-10-25T21:56:46.643220Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.762014Z", - "iopub.status.busy": "2023-10-25T21:27:07.759943Z", - "iopub.status.idle": "2023-10-25T21:27:07.768215Z", - "shell.execute_reply": "2023-10-25T21:27:07.767458Z" + "iopub.execute_input": "2023-10-25T21:56:46.649003Z", + "iopub.status.busy": "2023-10-25T21:56:46.648427Z", + "iopub.status.idle": "2023-10-25T21:56:46.655255Z", + "shell.execute_reply": "2023-10-25T21:56:46.654615Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:27:07.772421Z", - "iopub.status.busy": "2023-10-25T21:27:07.771553Z", - "iopub.status.idle": "2023-10-25T21:27:07.782554Z", - "shell.execute_reply": "2023-10-25T21:27:07.781741Z" + "iopub.execute_input": "2023-10-25T21:56:46.658481Z", + "iopub.status.busy": "2023-10-25T21:56:46.658055Z", + "iopub.status.idle": "2023-10-25T21:56:46.668426Z", + "shell.execute_reply": "2023-10-25T21:56:46.667669Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.16143936-0.17960871j, 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", + " -0.11069268+0.09977553j, 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": "2023-10-25T21:27:07.785922Z", - "iopub.status.busy": "2023-10-25T21:27:07.785686Z", - "iopub.status.idle": "2023-10-25T21:27:07.805277Z", - "shell.execute_reply": "2023-10-25T21:27:07.804582Z" + "iopub.execute_input": "2023-10-25T21:56:46.673633Z", + "iopub.status.busy": "2023-10-25T21:56:46.672103Z", + "iopub.status.idle": "2023-10-25T21:56:46.689493Z", + "shell.execute_reply": "2023-10-25T21:56:46.688934Z" } }, "outputs": [