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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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{
"name": "stdout",
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"text": [
"converged SCF energy = -77.4456267643962\n"
"converged SCF energy = -77.4456267643961\n"
]
},
{
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"execution_count": 2,
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{
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"text": [
"E(CCSD) = -77.49387212754473 E_corr = -0.04824536314851363\n"
"E(CCSD) = -77.49387212754465 E_corr = -0.04824536314851272\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Energy at initialialization: -77.4697560002167\n"
"Energy at initialialization: -77.46975600021639\n"
]
}
],
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" message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n",
" success: True\n",
" status: 0\n",
" fun: -77.62900974804887\n",
" x: [-2.061e-01 6.960e-01 ... -6.039e-01 1.481e-01]\n",
" nit: 191\n",
" jac: [ 2.842e-05 8.527e-06 ... 3.638e-04 -1.421e-05]\n",
" nfev: 15257\n",
" njev: 209\n",
" fun: -77.62900707053015\n",
" x: [-2.901e-01 5.290e-02 ... -3.301e-01 2.687e-01]\n",
" nit: 367\n",
" jac: [ 2.103e-04 -1.862e-04 ... 9.663e-05 1.535e-04]\n",
" nfev: 28616\n",
" njev: 392\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: -77.62844987758717\n",
" x: [ 2.288e+00 1.961e-01 ... 5.959e-02 5.341e-02]\n",
" nit: 293\n",
" jac: [-1.705e-05 -4.491e-04 ... 9.948e-06 1.876e-04]\n",
" nfev: 14758\n",
" njev: 314\n",
" fun: -77.62873943133823\n",
" x: [ 3.033e+00 9.747e-01 ... -6.260e-01 -1.970e-03]\n",
" nit: 684\n",
" jac: [-2.416e-05 3.979e-05 ... -9.948e-06 2.842e-06]\n",
" nfev: 34357\n",
" njev: 731\n",
" hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n"
]
}
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