Chimie Théorique » QMX

from ase import Atom, Atoms

m = Atoms('H2')

a = m[0]

b = Atom('H')

for c in [a, b]:

    assert c.x == 0

    c.z = 24.0

    assert c.position[2] == 24.0

    assert c.symbol == 'H'

    c.number = 92

    assert c.symbol == 'U'

    c.symbol = 'Fe'

    assert c.number == 26

    c.tag = 42

    assert c.tag == 42

    c.momentum = (1,2,3)

assert m[0].tag == 42

momenta = m.get_momenta()

m = Atoms('LiH')

for a in m:

    print a.symbol

for a in m:

    if a.symbol == 'H':

        a.z = 0.75

assert m.get_distance(0, 1) == 0.75

a = m.pop()

m += a

del m[:1]

print m