a = 2.5
H = Atoms('H', cell=[a, a, a], pbc=True)
energy_tolerance = 0.00006
niter_tolerance = 0
if world.size >= 3:
calc = GPAW(kpts=[6, 6, 1],
spinpol=True,
parallel={'domain': world.size},
txt='H-a.txt')
H.set_calculator(calc)
e1 = H.get_potential_energy()
niter1 = calc.get_number_of_iterations()
assert H.get_calculator().wfs.kpt_comm.size == 1
equal(e1, -2.23708481, energy_tolerance)
equal(niter1, 16, niter_tolerance)
comm = world.new_communicator(np.array([0, 1, 2]))
if world.rank < 3:
H.set_calculator(
GPAW(kpts=[6, 6, 1],
spinpol=True,
communicator=comm,
txt='H-b.txt'))
e2 = H.get_potential_energy()
assert H.get_calculator().wfs.kpt_comm.size == 3
equal(e1, e2, 1e-11)
a = 2.5
H = Atoms('H', cell=[a, a, a], pbc=True)
energy_tolerance = 0.00006
niter_tolerance = 0
if world.size >= 3:
calc = GPAW(kpts=[6, 6, 1],
spinpol=True,
parallel={'domain': world.size},
txt='H-a.txt')
H.set_calculator(calc)
e1 = H.get_potential_energy()
niter1 = calc.get_number_of_iterations()
assert H.get_calculator().wfs.kpt_comm.size == 1
equal(e1, -2.23708481, energy_tolerance)
if world.rank < 3:
comm = world.new_communicator(np.array([0, 1, 2]))
H.set_calculator(GPAW(kpts=[6, 6, 1],
spinpol=True,
communicator=comm,
txt='H-b.txt'))
e2 = H.get_potential_energy()
assert H.get_calculator().wfs.kpt_comm.size == 3
equal(e1, e2, 5e-9)
else:
comm = world.new_communicator(np.array(range(3, world.size)))
H.set_calculator(GPAW(kpts=[6, 6, 1],
from gpaw.test import equal
a = 5.0
d = 1.0
x = d / 3**0.5
atoms = Atoms([
Atom('C', (0.0, 0.0, 0.0)),
Atom('H', (x, x, x)),
Atom('H', (-x, -x, x)),
Atom('H', (x, -x, -x)),
Atom('H', (-x, x, -x))
],
cell=(a, a, a),
pbc=False)
atoms.positions[:] += a / 2
calc = GPAW(h=0.25, nbands=4, convergence={'eigenstates': 1e-11})
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
niter = calc.get_number_of_iterations()
# The three eigenvalues e[1], e[2], and e[3] must be degenerate:
e = atoms.get_calculator().wfs.kpt_u[0].eps_n
print e[1] - e[3]
equal(e[1], e[3], 9.3e-8)
energy_tolerance = 0.0003
niter_tolerance = 0
equal(energy, -23.6277, energy_tolerance)
assert 33 <= niter <= 36, niter
from ase import Atom, Atoms
from gpaw import GPAW
from gpaw.test import equal
a = 5.0
d = 1.0
x = d / 3**0.5
atoms = Atoms([Atom('C', (0.0, 0.0, 0.0)),
Atom('H', (x, x, x)),
Atom('H', (-x, -x, x)),
Atom('H', (x, -x, -x)),
Atom('H', (-x, x, -x))],
cell=(a, a, a),
pbc=False)
atoms.positions[:] += a / 2
calc = GPAW(h=0.25, nbands=4, convergence={'eigenstates': 1e-11})
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
niter = calc.get_number_of_iterations()
# The three eigenvalues e[1], e[2], and e[3] must be degenerate:
e = atoms.get_calculator().wfs.kpt_u[0].eps_n
print e[1] - e[3]
equal(e[1], e[3], 9.3e-8)
energy_tolerance = 0.0003
niter_tolerance = 0
equal(energy, -23.6277, energy_tolerance)
assert 33 <= niter <= 36, niter
pos = []
syms = ''
y = s.readline().split()
while len(y) > 0:
nf = len(y)
pos.append([float(x) for x in y[nf - 4:nf - 1]])
syms += y[1].strip('0123456789')
y = s.readline().split()
pos = np.array(pos) * alat
natoms = len(pos)
# create atoms object with coordinates and unit cell
# as specified in the initial ionic step in log
atoms = Atoms(syms, pos, cell=cell * alat, pbc=(1, 1, 1))
atoms.get_calculator = calc.get_calculator
atoms.get_potential_energy = calc.get_potential_energy
atoms.get_forces = calc.notimpl
atoms.get_stress = calc.notimpl
atoms.get_charges = calc.notimpl
# get total energy at first ionic step
en = get_total_energy(s)
if en is not None:
calc.set_energy(en)
else:
print >>stderr, 'no total energy found'
exit(3)
print(atoms)
