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@kevinsung
kevinsung committed Oct 25, 2023
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2 changes: 1 addition & 1 deletion .buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: 6e4b9c5ad69ae3fe563e32daa39b2742
config: c2f7fc1fe24779fbd978ea8caa6cb555
tags: 645f666f9bcd5a90fca523b33c5a78b7
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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) = -3.57322412553862 S^2 = 0.0000000\n"
"CASCI E = -77.6290254326718 E(CI) = -3.57322412553863 S^2 = 0.0000000\n"
]
}
],
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"execution_count": 2,
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{
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"text": [
"E(CCSD) = -77.49387212754469 E_corr = -0.04824536314851825\n"
"E(CCSD) = -77.49387212754468 E_corr = -0.0482453631485136\n"
]
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"name": "stdout",
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"text": [
"Energy at initialialization: -77.4697560002168\n"
"Energy at initialialization: -77.46975600021709\n"
]
}
],
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" 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",
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" x: [-6.514e-01 2.992e-01 ... -3.724e-01 -2.902e-02]\n",
" nit: 311\n",
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" nfev: 24163\n",
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" 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: -77.62880193004261\n",
" x: [-1.281e+00 2.459e-01 ... -3.052e-01 2.119e-01]\n",
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" 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"
]
}
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