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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 = -77.6290254326716 E(CI) = -3.57322412553862 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) = -77.49387212754471 E_corr = -0.04824536314851433\n"
"E(CCSD) = -77.49387212754471 E_corr = -0.04824536314851303\n"
]
},
{
"name": "stdout",
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"text": [
"Energy at initialialization: -77.4697560002168\n"
"Energy at initialialization: -77.46975600021699\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: -77.6290228062909\n",
" x: [-2.617e-01 1.052e+00 ... 7.569e-01 -7.180e-01]\n",
" nit: 394\n",
" jac: [ 3.979e-05 -1.847e-05 ... -9.948e-06 1.492e-04]\n",
" nfev: 30514\n",
" njev: 418\n",
" fun: -77.62901375934794\n",
" x: [-4.637e-01 -1.945e-01 ... 1.034e+00 -1.238e-01]\n",
" nit: 400\n",
" jac: [ 2.416e-05 5.684e-05 ... -7.105e-05 1.194e-04]\n",
" nfev: 30879\n",
" njev: 423\n",
" hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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"execution_count": 4,
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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: -77.62861910565934\n",
" x: [-5.297e-01 2.313e+00 ... 1.027e-01 -1.973e-02]\n",
" nit: 383\n",
" jac: [-1.620e-04 1.251e-04 ... -1.535e-04 -6.253e-05]\n",
" nfev: 19364\n",
" njev: 412\n",
" fun: -77.62770871564896\n",
" x: [-9.623e-01 -5.263e-01 ... -3.172e-02 -8.555e-01]\n",
" nit: 308\n",
" jac: [-3.837e-05 2.700e-05 ... -2.416e-04 1.307e-04]\n",
" nfev: 15510\n",
" njev: 330\n",
" hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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