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kevinsung committed Apr 24, 2024
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64 changes: 34 additions & 30 deletions .doctrees/nbsphinx/explanations/hamiltonians.ipynb
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"\n",
"This page explains how ffsim represents Hamiltonians.\n",
"\n",
"## Data representation\n",
"\n",
"ffsim includes several classes for representing Hamiltonians in different forms. In this page we'll focus on the molecular Hamiltonian of the form\n",
"\n",
"$$\n",
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"source": [
"The arguments passed to the initialization are now available as attributes of the same name, i.e., `mol_hamiltonian.one_body_tensor` accesses the one-body tensor.\n",
"\n",
"## Operator action via SciPy LinearOperators\n",
"\n",
"The basic operation that a Hamiltonian represention should support is applying its action, as a linear operator, to a vector. This basic operation can be used to implement more complex ones, such as operator exponentiation and eigenvalue computation. ffsim uses Scipy's [LinearOperator](https://docs.scipy.org/doc/scipy/reference/generated/scipy.sparse.linalg.LinearOperator.html) class to support these operations for Hamiltonians. To obtain a LinearOperator, call the `linear_operator` function:"
]
},
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"/tmp/ipykernel_4365/2190712273.py:2: UserWarning: Trace of LinearOperator not available, it will be estimated. Provide `traceA` to ensure performance.\n",
"/tmp/ipykernel_4332/2190712273.py:2: UserWarning: Trace of LinearOperator not available, it will be estimated. Provide `traceA` to ensure performance.\n",
" evolved_vec = scipy.sparse.linalg.expm_multiply(-1j * time * linop, vec)\n"
]
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10 changes: 5 additions & 5 deletions .doctrees/nbsphinx/explanations/orbital-rotation.ipynb
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"source": [
"# Orbital rotations and quadratic Hamiltonians\n",
"\n",
"In this page, we discuss orbital rotations and how they can be used to implement time evolution by a quadratic Hamiltonian.\n",
"This page discusses orbital rotations and how they can be used to implement time evolution by a quadratic Hamiltonian.\n",
"\n",
"## Orbital rotations\n",
"\n",
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48 changes: 24 additions & 24 deletions .doctrees/nbsphinx/explanations/state-vectors-and-gates.ipynb
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30 changes: 15 additions & 15 deletions .doctrees/nbsphinx/how-to-guides/entanglement-forging.ipynb
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"text": [
"Energy at initialialization: -74.20656273321636\n"
"Energy at initialialization: -74.20656273321637\n"
]
}
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" message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n",
" success: False\n",
" status: 1\n",
" fun: -75.68085118013319\n",
" fun: -75.68085147140957\n",
" x: [ 2.996e+00 -7.549e-01 ... 2.650e+00 8.012e-01]\n",
" nit: 6\n",
" jac: [ 1.758e-03 9.118e-03 ... -1.192e-02 9.706e-04]\n",
" jac: [ 1.764e-03 9.121e-03 ... -1.192e-02 9.308e-04]\n",
" nfev: 112\n",
" njev: 7\n",
" hess_inv: <15x15 LbfgsInvHessProduct with dtype=float64>\n"
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