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@kevinsung
kevinsung committed Oct 27, 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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89 changes: 41 additions & 48 deletions .doctrees/nbsphinx/tutorials/03-double-factorized.ipynb
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{
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"text": [
"Fidelity of Trotter-evolved state with exact state: 0.9999906233109686"
]
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"text": [
"\n"
"Fidelity of Trotter-evolved state with exact state: 0.9999906233109686\n"
]
}
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58 changes: 29 additions & 29 deletions .doctrees/nbsphinx/tutorials/04-lucj.ipynb
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{
"name": "stdout",
"output_type": "stream",
"text": [
"converged SCF energy = -77.4456267643961\n"
"converged SCF energy = -77.4456267643962\n"
]
},
{
"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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"text": [
"E(CCSD) = -77.49387212754469 E_corr = -0.0482453631485175\n"
"E(CCSD) = -77.49387212754471 E_corr = -0.04824536314851448\n"
]
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"name": "stdout",
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"text": [
"Energy at initialialization: -77.46975600021719\n"
"Energy at initialialization: -77.46975600021672\n"
]
}
],
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" message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n",
" success: False\n",
" status: 1\n",
" fun: -77.51503435994836\n",
" x: [-1.518e-01 1.985e-01 ... 5.868e-01 6.172e-02]\n",
" fun: -77.51577544983374\n",
" x: [-1.451e-01 1.878e-01 ... -6.238e-01 -6.006e-02]\n",
" nit: 9\n",
" jac: [-6.439e-03 -6.426e-03 ... -2.275e-03 -4.705e-03]\n",
" nfev: 1022\n",
" njev: 14\n",
" jac: [ 3.988e-03 -8.249e-03 ... -3.389e-03 -1.711e-03]\n",
" nfev: 1168\n",
" njev: 16\n",
" hess_inv: <72x72 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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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: -77.45984977965071\n",
" x: [-3.041e-01 7.966e-02 ... 6.591e-01 -1.166e-01]\n",
" nit: 15\n",
" jac: [ 3.774e-03 -8.242e-04 ... -8.043e-04 -2.260e-04]\n",
" fun: -77.45946564739053\n",
" x: [-3.765e-01 8.190e-02 ... -5.784e-01 1.644e-01]\n",
" nit: 16\n",
" jac: [-1.646e-03 9.805e-05 ... -1.137e-05 -1.251e-04]\n",
" nfev: 1034\n",
" njev: 22\n",
" hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n"
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