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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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133 changes: 65 additions & 68 deletions .doctrees/nbsphinx/tutorials/03-double-factorized.ipynb
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"Original representation\n",
"-----------------------\n",
"One-body tensor:\n",
"[[-8.27478830e-01 -1.09243819e-16]\n",
" [-7.48351655e-17 -6.77238770e-01]]\n",
"[[-8.27478830e-01 -8.52909490e-17]\n",
" [-5.57029092e-17 -6.77238770e-01]]\n",
"\n",
"Two-body tensor:\n",
"[[[[ 5.23173938e-01 -5.00678144e-19]\n",
" [-5.00678144e-19 5.33545754e-01]]\n",
"[[[[5.23173938e-01 3.58782168e-17]\n",
" [3.58782168e-17 5.33545754e-01]]\n",
"\n",
" [[ 5.85364508e-18 2.48240570e-01]\n",
" [ 2.48240570e-01 -1.17688164e-17]]]\n",
" [[2.49859013e-17 2.48240570e-01]\n",
" [2.48240570e-01 4.83067333e-17]]]\n",
"\n",
"\n",
" [[[ 5.85364508e-18 2.48240570e-01]\n",
" [ 2.48240570e-01 -1.17688164e-17]]\n",
" [[[2.49859013e-17 2.48240570e-01]\n",
" [2.48240570e-01 4.83067333e-17]]\n",
"\n",
" [[ 5.33545754e-01 1.05429868e-17]\n",
" [ 1.05429868e-17 5.53132024e-01]]]]\n",
" [[5.33545754e-01 4.01841799e-17]\n",
" [4.01841799e-17 5.53132024e-01]]]]\n",
"\n",
"Double-factorized representation\n",
"--------------------------------\n",
"One-body tensor:\n",
"[[-1.21318608e+00 -1.03109072e-16]\n",
" [-8.30334814e-17 -1.07792507e+00]]\n",
"[[-1.21318608e+00 -1.27383424e-16]\n",
" [-8.82879498e-17 -1.07792507e+00]]\n",
"\n",
"Diagonal Coulomb matrices:\n",
"[[[ 5.14653029e-01 5.33545754e-01]\n",
Expand All @@ -136,18 +136,18 @@
" [[ 2.48240570e-01 -2.48240570e-01]\n",
" [-2.48240570e-01 2.48240570e-01]]\n",
"\n",
" [[ 1.44655364e-30 -1.11022302e-16]\n",
" [-1.11022302e-16 8.52090881e-03]]]\n",
" [[ 2.27521846e-62 -1.39236953e-32]\n",
" [-1.39236953e-32 8.52090881e-03]]]\n",
"\n",
"Orbital rotations:\n",
"[[[ 1.00000000e+00 0.00000000e+00]\n",
" [ 0.00000000e+00 1.00000000e+00]]\n",
"\n",
" [[-7.07106781e-01 7.07106781e-01]\n",
" [ 7.07106781e-01 7.07106781e-01]]\n",
" [[-7.07106781e-01 -7.07106781e-01]\n",
" [ 7.07106781e-01 -7.07106781e-01]]\n",
"\n",
" [[ 7.45733039e-16 -1.00000000e+00]\n",
" [-1.00000000e+00 -7.45733039e-16]]]\n"
" [[-1.27830444e-15 -1.00000000e+00]\n",
" [-1.00000000e+00 1.27830444e-15]]]\n"
]
}
],
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"execution_count": 5,
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"execution": {
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"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Hartree Fock energy: -0.837796382593709\n"
"Hartree Fock energy: -0.8377963825937084\n"
]
}
],
"source": [
"# Construct the Hartree-Fock state\n",
"n_alpha, n_beta = nelec\n",
"initial_state = ffsim.slater_determinant(\n",
" norb=norb, occupied_orbitals=(range(n_alpha), range(n_beta))\n",
")\n",
"initial_state = ffsim.hartree_fock_state(norb, nelec)\n",
"\n",
"# Get the Hamiltonian as a LinearOperator\n",
"hamiltonian = ffsim.linear_operator(mol_hamiltonian, norb=norb, nelec=nelec)\n",
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{
"name": "stdout",
"output_type": "stream",
"text": [
"Fidelity of evolved state w.r.t. initial state: 0.9696296369955065\n"
"Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n"
]
}
],
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"execution_count": 7,
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"name": "stdout",
"output_type": "stream",
"text": [
"Fidelity of Trotter-evolved state with exact state: 0.9990275744083491\n"
"Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n"
]
}
],
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"text": [
"Fidelity of Trotter-evolved state with exact state: 0.999990623310968\n"
"Fidelity of Trotter-evolved state with exact state: 0.9999906233109686\n"
]
}
],
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"text": [
"Fidelity of Trotter-evolved state with exact state: 0.999990623310968\n"
"Fidelity of Trotter-evolved state with exact state: 0.9999906233109686\n"
]
}
],
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"execution_count": 10,
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"text": [
"Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n"
"Fidelity of Trotter-evolved state with exact state: 0.9999999336740067\n"
]
}
],
Expand Down
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