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[pre-commit.ci] auto fixes from pre-commit.com hooks
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physics/hamiltonian.py

Lines changed: 7 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -16,7 +16,9 @@
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import numpy as np
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def classical_hamiltonian(mass: float, momentum: float, potential_energy: float) -> float:
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def classical_hamiltonian(
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mass: float, momentum: float, potential_energy: float
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) -> float:
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"""
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Calculate the classical Hamiltonian (total energy) of a particle.
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@@ -43,15 +45,15 @@ def classical_hamiltonian(mass: float, momentum: float, potential_energy: float)
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"""
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if mass <= 0:
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raise ValueError("Mass must be a positive value.")
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return (momentum ** 2) / (2 * mass) + potential_energy
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return (momentum**2) / (2 * mass) + potential_energy
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def quantum_hamiltonian_1d(
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mass: float,
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hbar: float,
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potential_energy_array: np.ndarray,
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grid_spacing: float,
54-
round_to: int | None = None
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round_to: int | None = None,
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) -> np.ndarray:
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"""
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Construct the 1-D quantum Hamiltonian matrix for a particle in given potential.
@@ -109,9 +111,7 @@ def quantum_hamiltonian_1d(
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off_diagonal = np.ones(num_points - 1)
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kinetic_matrix = kinetic_prefactor * (
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np.diag(diagonal)
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- np.diag(off_diagonal, 1)
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- np.diag(off_diagonal, -1)
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np.diag(diagonal) - np.diag(off_diagonal, 1) - np.diag(off_diagonal, -1)
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)
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potential_matrix = np.diag(potential_energy_array)
@@ -122,6 +122,7 @@ def quantum_hamiltonian_1d(
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return total_hamiltonian
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125+
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if __name__ == "__main__":
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import doctest
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