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Searched refs:isotope_avg (Results 1 – 4 of 4) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/
H A Dthermo.py49 mass = mol.atom_mass_list(isotope_avg=True)
137 mass = mol.atom_mass_list(isotope_avg=True)
382 mass = mol.atom_mass_list(isotope_avg=True)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/test/
H A Dtest_thermo.py49 mass = mol.atom_mass_list(isotope_avg=True)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/
H A Dtest_mole.py226 mass = mol0.atom_mass_list(isotope_avg=True)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py1805 def atom_mass_list(mol, isotope_avg=False): argument
1812 if isotope_avg: