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lines changed Original file line number Diff line number Diff line change @@ -45,14 +45,15 @@ def test_hamiltonian_H2():
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return
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K = - 0.812170607248714 - 0.0453026155037992 * X (0 )* X (1 )* Y (2 )* Y (3 ) + 0.0453026155037992 * X (0 )* Y (1 )* Y (2 )* X (3 ) + 0.0453026155037992 * Y (0 )* X (1 )* X (2 )* Y (3 ) - 0.0453026155037992 * Y (0 )* Y (1 )* X (2 )* X (3 ) \
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- - 0.171412826447769 * Z (0 ) + 0.168688981703612 * Z (0 )* Z (1 ) + 0.120625234833904 * Z (0 )* Z (2 ) + 0.165927850337703 * Z (0 )* Z (3 ) - 0.171412826447769 * Z (1 ) \
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- + 0.165927850337703 * Z (1 )* Z (2 ) + 0.120625234833904 * Z (1 )* Z (3 ) + 0.223431536908133 * Z (2 ) + 0.174412876122615 * Z (2 )* Z (3 ) + 0.223431536908133 * Z (3 )
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+ + 0.171412826447769 * Z (0 ) + 0.168688981703612 * Z (0 )* Z (1 ) + 0.120625234833904 * Z (0 )* Z (2 ) + 0.165927850337703 * Z (0 )* Z (3 ) + 0.171412826447769 * Z (1 ) \
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+ + 0.165927850337703 * Z (1 )* Z (2 ) + 0.120625234833904 * Z (1 )* Z (3 ) - 0.223431536908133 * Z (2 ) + 0.174412876122615 * Z (2 )* Z (3 ) - 0.223431536908133 * Z (3 )
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mol = gto .M (
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atom = '''H 0 0 0; H 0 0 0.74''' ,
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basis = 'sto-3g' )
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H = create_electronic_hamiltonian (mol ).to_qubit_operator ().to_pauli ().hermitize ()
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G = K - H
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+
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G .apply_threshold (1e-4 )
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assert str (G )== '0'
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