48 lines
1.1 KiB
Markdown
48 lines
1.1 KiB
Markdown
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via Xanadu.ai's [pennylane](https://pennylane.ai/) software.
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#### How many qubits/gates do I need to run this algorithm?
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module for estimating through process of first and second quantization:
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```
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# first quantization
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>>> n = 100000 # number of plane waves
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>>> eta = 156 # number of electrons
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>>> omega = 1145.166 # unit cell volume in atomic units
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>>> algo = FirstQuantization(n, eta, omega)
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>>> algo.gates
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1.10e+13
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>>> algo.qubits
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4416
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```
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```
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# second quantization with double factored Hamiltonian
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# Hamiltonia
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symbols = ['O', 'H', 'H']
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geometry = np.array([[0.00000000, 0.00000000, 0.28377432],
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[0.00000000, 1.45278171, -1.00662237],
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[0.00000000, -1.45278171, -1.00662237]], requires_grad = False)
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mol = qml.qchem.Molecule(symbols, geometry, basis_name='sto-3g')
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core, one, two = qml.qchem.electron_integrals(mol)()
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algo = DoubleFactorization(one, two)
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```
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```
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```
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and voila!
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```
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>>> print(algo.gates, algo.qubits)
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103969925, 290
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```
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and even more capabilities are available the more you explore! :)
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