def test_magmom():
from ase import Atoms
from ase.io import read, write
atoms = Atoms('HH', [[.0, .0, .0], [.0, .0, .74]], pbc=True, cell=[5, 5, 5])
atoms.set_initial_magnetic_moments([1, -1])
moms = atoms.get_initial_magnetic_moments()
write('test.traj', atoms)
atoms = read('test.traj')
assert (atoms.get_initial_magnetic_moments() == moms).all()
def test_noncollinear():
a = Atoms('H2')
a[0].magmom = 1
m = a.get_initial_magnetic_moments()
assert m.shape == (2, ) and (m == [1, 0]).all()
a[1].magmom = -1
m = a.get_initial_magnetic_moments()
assert m.shape == (2, ) and (m == [1, -1]).all()
assert a[1].magmom == -1
a.set_initial_magnetic_moments()
a[0].magmom = (0, 1, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (0, 0, 0)]).all()
a[1].magmom = (1, 0, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (1, 0, 0)]).all()
assert (a[1].magmom == (1, 0, 0)).all()
def test_build():
import numpy as np
from ase import Atoms, Atom
a = Atoms([Atom('Cu')])
a.positions[:] += 1.0
print(a.get_positions(), a.positions)
a = a + a
a += a
a.append(Atom('C'))
a += Atoms([])
a += Atom('H', magmom=1)
print(a.get_initial_magnetic_moments())
print(a[0].number)
print(a[[0, 1]].get_atomic_numbers())
print(a[np.array([1, 1, 0, 0, 1, 0], bool)].get_atomic_numbers())
print(a[::2].get_atomic_numbers())
print(a.get_chemical_symbols())
del a[2]
print(a.get_chemical_symbols())
del a[-2:]
print(a.get_chemical_symbols())
import numpy as np
from ase import Atoms, Atom
a = Atoms([Atom('Cu')])
a.positions[:] += 1.0
print(a.get_positions(), a.positions)
a = a + a
a += a
a.append(Atom('C'))
a += Atoms([])
a += Atom('H', magmom=1)
print(a.get_initial_magnetic_moments())
print(a[0].number)
print(a[[0, 1]].get_atomic_numbers())
print(a[np.array([1, 1, 0, 0, 1, 0], bool)].get_atomic_numbers())
print(a[::2].get_atomic_numbers())
print(a.get_chemical_symbols())
del a[2]
print(a.get_chemical_symbols())
del a[-2:]
print(a.get_chemical_symbols())
import numpy as np
from ase import Atoms, Atom
a = Atoms([Atom('Cu')])
a.positions[:] += 1.0
print(a.get_positions(), a.positions)
a=a+a
a+=a
a.append(Atom('C'))
a += Atoms([])
a += Atom('H', magmom=1)
print(a.get_initial_magnetic_moments())
print(a[0].number)
print(a[[0,1]].get_atomic_numbers())
print(a[np.array([1,1,0,0,1], bool)].get_atomic_numbers())
print(a[::2].get_atomic_numbers())
print(a.get_chemical_symbols())
del a[2]
print(a.get_chemical_symbols())
del a[-2:]
print(a.get_chemical_symbols())
from ase import Atom, Atoms
a = Atoms('H2')
a[0].magmom = 1
m = a.get_initial_magnetic_moments()
assert m.shape == (2,) and (m == [1, 0]).all()
a[1].magmom = -1
m = a.get_initial_magnetic_moments()
assert m.shape == (2,) and (m == [1, -1]).all()
assert a[1].magmom == -1
a.set_initial_magnetic_moments()
a[0].magmom = (0, 1, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (0, 0, 0)]).all()
a[1].magmom = (1, 0, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (1, 0, 0)]).all()
assert (a[1].magmom == (1, 0, 0)).all()
from ase import Atoms
from gpaw import GPAW, FermiDirac
from gpaw.eigensolvers.rmm_diis_old import RMM_DIIS
from gpaw.mixer import MixerSum
from gpaw.test import equal
a = 2.87
bulk = Atoms('Fe2',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
magmoms=[2.20, 2.20],
cell=(a, a, a),
pbc=True)
mom0 = sum(bulk.get_initial_magnetic_moments())
h = 0.2
conv = {'eigenstates': 0.1, 'density': 0.1, 'energy': 0.01}
calc = GPAW(h=h,
eigensolver=RMM_DIIS(),
mixer=MixerSum(0.1, 3),
nbands=11,
kpts=(3, 3, 3),
convergence=conv,
occupations=FermiDirac(0.1, fixmagmom=True))
bulk.set_calculator(calc)
e = bulk.get_potential_energy()
niter = calc.get_number_of_iterations()
mom = calc.get_magnetic_moment()
equal(mom, mom0, 1e-5)
energy_tolerance = 0.0002
niter_tolerance = 0
equal(e, -20.3251, energy_tolerance)
from ase import Atoms
a = Atoms('H2')
a[0].magmom = 1
m = a.get_initial_magnetic_moments()
assert m.shape == (2, ) and (m == [1, 0]).all()
a[1].magmom = -1
m = a.get_initial_magnetic_moments()
assert m.shape == (2, ) and (m == [1, -1]).all()
assert a[1].magmom == -1
a.set_initial_magnetic_moments()
a[0].magmom = (0, 1, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (0, 0, 0)]).all()
a[1].magmom = (1, 0, 0)
m = a.get_initial_magnetic_moments()
assert m.shape == (2, 3) and (m == [(0, 1, 0), (1, 0, 0)]).all()
assert (a[1].magmom == (1, 0, 0)).all()
from ase import Atoms
from ase.io import read, write
atoms = Atoms('HH', [[.0, .0, .0], [.0, .0, .74]], pbc=True, cell=[5, 5, 5])
atoms.set_initial_magnetic_moments([1, -1])
moms = atoms.get_initial_magnetic_moments()
write('test.traj', atoms)
atoms = read('test.traj')
assert (atoms.get_initial_magnetic_moments() == moms).all()
from ase import Atoms
from ase.io import read, write
atoms = Atoms('HH', [[.0,.0,.0], [.0,.0,.74]], pbc=True, cell=[5, 5, 5])
atoms.set_initial_magnetic_moments([1, -1])
moms = atoms.get_initial_magnetic_moments()
write('test.traj',atoms)
atoms = read('test.traj')
assert (atoms.get_initial_magnetic_moments() == moms).all()
from ase import Atoms
from gpaw import GPAW, FermiDirac
from gpaw.eigensolvers.rmm_diis_old import RMM_DIIS
from gpaw.mixer import MixerSum
from gpaw.test import equal
a = 2.87
bulk = Atoms('Fe2',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
magmoms=[2.20, 2.20],
cell=(a, a, a),
pbc=True)
mom0 = sum(bulk.get_initial_magnetic_moments())
h = 0.2
conv = {'eigenstates': 0.1, 'density':0.1, 'energy':0.01}
calc = GPAW(h=h,
eigensolver=RMM_DIIS(),
mixer=MixerSum(0.1,3),
nbands=11,
kpts=(3, 3, 3),
convergence=conv,
occupations=FermiDirac(0.1, fixmagmom=True))
bulk.set_calculator(calc)
e = bulk.get_potential_energy()
niter = calc.get_number_of_iterations()
mom = calc.get_magnetic_moment()
equal(mom, mom0, 1e-5)
energy_tolerance = 0.0002
niter_tolerance = 0
equal(e, -20.3251, energy_tolerance)
