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@kevinsung
kevinsung committed Oct 26, 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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56 changes: 28 additions & 28 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",
"output_type": "stream",
"text": [
"E(CCSD) = -77.49387212754473 E_corr = -0.04824536314851454\n"
"E(CCSD) = -77.49387212754476 E_corr = -0.0482453631485149\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Energy at initialialization: -77.46975600021693\n"
"Energy at initialialization: -77.46975600021689\n"
]
}
],
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"outputs": [
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" message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n",
" success: False\n",
" status: 1\n",
" fun: -77.51588951609632\n",
" x: [-1.450e-01 1.879e-01 ... -6.233e-01 -5.993e-02]\n",
" fun: -77.51554916701404\n",
" x: [-1.569e-01 1.944e-01 ... -6.056e-01 1.983e-01]\n",
" nit: 9\n",
" jac: [ 4.106e-03 -8.635e-03 ... -2.993e-03 -1.670e-03]\n",
" nfev: 1168\n",
" njev: 16\n",
" jac: [-8.171e-03 -3.966e-03 ... -9.706e-03 1.509e-03]\n",
" nfev: 1022\n",
" njev: 14\n",
" hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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"execution_count": 4,
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"outputs": [
Expand All @@ -261,10 +261,10 @@
" message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n",
" success: False\n",
" status: 1\n",
" fun: -77.46007276424072\n",
" x: [-3.689e-01 8.946e-02 ... -5.942e-01 1.631e-01]\n",
" nit: 16\n",
" jac: [-1.563e-04 3.979e-04 ... 4.633e-04 -1.531e-03]\n",
" fun: -77.46262558981611\n",
" x: [-3.094e-01 6.744e-02 ... -4.668e-01 2.137e-01]\n",
" nit: 17\n",
" jac: [-1.587e-03 1.123e-04 ... -4.022e-04 3.425e-04]\n",
" nfev: 1034\n",
" njev: 22\n",
" hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n"
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