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@kevinsung
kevinsung committed Oct 25, 2023
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24 changes: 12 additions & 12 deletions .doctrees/nbsphinx/tutorials/01-introduction.ipynb
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32 changes: 16 additions & 16 deletions .doctrees/nbsphinx/tutorials/02-orbital-rotation.ipynb
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80 changes: 40 additions & 40 deletions .doctrees/nbsphinx/tutorials/03-double-factorized.ipynb
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62 changes: 31 additions & 31 deletions .doctrees/nbsphinx/tutorials/04-lucj.ipynb
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"outputs": [
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"name": "stdout",
"output_type": "stream",
"text": [
"CASCI E = -77.6290254326717 E(CI) = -3.57322412553863 S^2 = 0.0000000\n"
"CASCI E = -77.6290254326717 E(CI) = -3.57322412553862 S^2 = 0.0000000\n"
]
}
],
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"execution_count": 2,
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{
"name": "stdout",
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"text": [
"E(CCSD) = -77.49387212754468 E_corr = -0.04824536314851598\n"
"E(CCSD) = -77.49387212754473 E_corr = -0.0482453631485134\n"
]
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"name": "stdout",
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"text": [
"Energy at initialialization: -77.46975600021683\n"
"Energy at initialialization: -77.46975600021679\n"
]
}
],
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"outputs": [
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" message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n",
" success: True\n",
" status: 0\n",
" fun: -77.62901995800877\n",
" x: [-2.643e-01 6.331e-01 ... 8.371e-01 2.603e-01]\n",
" nit: 227\n",
" jac: [-8.384e-05 -6.963e-05 ... 1.123e-04 2.203e-04]\n",
" nfev: 18104\n",
" njev: 248\n",
" fun: -77.62900573064637\n",
" x: [-3.633e-01 2.706e-01 ... 7.140e-01 -3.205e-01]\n",
" nit: 433\n",
" jac: [-6.821e-05 -5.684e-06 ... 1.113e-03 -3.709e-04]\n",
" nfev: 33507\n",
" njev: 459\n",
" hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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"outputs": [
Expand All @@ -266,12 +266,12 @@
" message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n",
" success: True\n",
" status: 0\n",
" fun: -77.62886831193634\n",
" x: [ 1.470e+00 -1.054e-01 ... 2.901e-01 5.361e-01]\n",
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" fun: -77.62651611151216\n",
" x: [ 6.260e-01 -1.860e+00 ... -1.356e-01 8.315e-01]\n",
" nit: 307\n",
" jac: [ 2.160e-04 -1.137e-05 ... -5.414e-04 -3.169e-04]\n",
" nfev: 15604\n",
" njev: 332\n",
" hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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