Esempi in Python per Espresso.get_k_point_weights

Esempio n. 1

File: test_espresso.py Progetto: martin-stoehr/ase-devel

def test_main():
    silicon = bulk('Si')
    calc = Espresso(pseudopotentials=PSEUDO, ecutwfc=50.0)
    silicon.set_calculator(calc)
    silicon.get_potential_energy()

    assert calc.get_fermi_level() is not None
    assert calc.get_ibz_k_points() is not None
    assert calc.get_eigenvalues(spin=0, kpt=0) is not None
    assert calc.get_number_of_spins() is not None
    assert calc.get_k_point_weights() is not None

Esempio n. 2

File: espresso_smearing.py Progetto: wes-amat/ase

def main():
    gold = bulk('Au')
    input_data = {
        'system': {
            'occupations': 'smearing',
            'smearing': 'fermi-dirac',
            'degauss': 0.02
        }
    }
    calc = Espresso(pseudopotentials=PSEUDO, input_data=input_data)
    gold.set_calculator(calc)
    gold.get_potential_energy()

    assert calc.get_fermi_level() is not None
    assert calc.get_ibz_k_points() is not None
    assert calc.get_eigenvalues(spin=0, kpt=0) is not None
    assert calc.get_number_of_spins() is not None
    assert calc.get_k_point_weights() is not None