def calculate(name, system, **kwargs):
print('Calculate', name, system)
label = 'ink-%s' % name
kwargs0 = dict(stdout="'stdout.txt'",
FromScratch=True,
RestartWrite=False,
command='mpirun -np 4 octopus')
kwargs.update(**kwargs0)
calc = Octopus(label=label, **kwargs)
system.calc = calc
E = system.get_potential_energy()
eig = calc.get_eigenvalues()
check_interface(calc)
restartcalc = Octopus(label)
check_interface(restartcalc)
# Check reconstruction of Atoms object
new_atoms = restartcalc.get_atoms()
print('new')
print(new_atoms.positions)
calc2 = Octopus(label='ink-restart-%s' % name, **kwargs)
new_atoms.calc = calc2
E2 = new_atoms.get_potential_energy()
#print('energy', E, E2)
eig2 = calc2.get_eigenvalues()
eig_err = np.abs(eig - eig2).max()
e_err = abs(E - E2)
print('Restart E err', e_err)
print('Restart eig err', eig_err)
assert e_err < 5e-5
assert eig_err < 5e-5
return calc
def test_integrals(pbc=True):
system = molecule('H2O')
a = 2.6006 # So the spacing does not divide exactly
system.cell = (a, a, a)
system.center()
system.pbc = pbc
spacing = 0.2
calc = Octopus(**getkwargs(label='ink-integrals-pbc-%s' % pbc,
# Restart destroys normalization of output
# ...........sometimes.
RestartWrite=False,
Output='density + potential + wfs',
OutputHow='cube + xcrysden',
ExtraStates=0,
Spacing=spacing,
SCFCalculateDipole=True))
system.set_calculator(calc)
E = system.get_potential_energy()
if pbc:
Eref = -496.98663392
else:
Eref = -451.05348602
err = E - Eref
print('Energy=%f :: err=%e' % (E, err))
assert err < 1e-7
rho = calc.get_pseudo_density(pad=False)
v = calc.get_effective_potential(pad=False)
if pbc: # spacing adjusted but cell constant
dv = system.get_volume() / rho.size
else: # cell adjusted but spacing constant
dv = spacing**3
ne = rho.sum() * dv
err = abs(ne - 8.0)
print('nelectrons: %f, err: %e' % (ne, err))
assert err < 1e-12
for n in range(calc.get_number_of_bands()):
psi = calc.get_pseudo_wave_function(band=n, pad=True)
norm = (np.abs(psi)**2).sum() * dv
err = abs(norm - 1)
print('norm=%f :: err=%e' % (norm, err))
assert err < 1e-12
eps = calc.get_eigenvalues()
f = calc.get_occupation_numbers()
E_band = (eps * f).sum()
E_nv = (rho * v).sum() * dv
if pbc:
E_nl = -155.16024733 # Reference value from output.
E_kin_ref = 377.899824
else:
E_nl = -151.28372313 # Ref from output.
E_kin_ref = 396.66270596
E_kin_ours = E_band - E_nv - E_nl
err = abs(E_kin_ours - E_kin_ref)
print('E_band=%f :: E_nv=%f :: E_kin_ours=%f :: err=%e'
% (E_band, E_nv, E_kin_ours, err))
assert err < 5e-4 # Orig err: 6.8e-05 (pbc=False) and 3.47e-07 (pbc=True)
errs = check_interface(calc)
for err in errs:
if err.code == 'not implemented':
continue
else:
raise AssertionError(err.error)
def test_integrals(pbc=True):
system = molecule('H2O')
a = 2.6006 # So the spacing does not divide exactly
system.cell = (a, a, a)
system.center()
system.pbc = pbc
spacing = 0.2
calc = Octopus(**getkwargs(
label='ink-integrals-pbc-%s' % pbc,
# Restart destroys normalization of output
# ...........sometimes.
RestartWrite=False,
Output='density + potential + wfs',
OutputFormat='cube + xcrysden',
ExtraStates=0,
Spacing=spacing,
SCFCalculateDipole=True))
system.set_calculator(calc)
E = system.get_potential_energy()
if pbc:
Eref = -496.98663392
else:
Eref = -451.05348602
err = abs(E - Eref)
#print('Energy=%f :: err=%e' % (E, err))
# The reference has changed between version 5 and trunk,
# so we will not check the total energy.
# Checks of individual contributions that are physical and therefore
# trustworthy will have to be sufficient.
#assert err < 5e-3
rho = calc.get_pseudo_density(pad=False)
v = calc.get_effective_potential(pad=False)
if pbc: # spacing adjusted but cell constant
dv = system.get_volume() / rho.size
else: # cell adjusted but spacing constant
dv = spacing**3
ne = rho.sum() * dv
err = abs(ne - 8.0)
print('nelectrons: %f, err: %e' % (ne, err))
assert err < 1e-12
for n in range(calc.get_number_of_bands()):
psi = calc.get_pseudo_wave_function(band=n, pad=True)
norm = (np.abs(psi)**2).sum() * dv
err = abs(norm - 1)
print('norm=%f :: err=%e' % (norm, err))
assert err < 1e-12
eps = calc.get_eigenvalues()
f = calc.get_occupation_numbers()
E_band = (eps * f).sum()
E_nv = (rho * v).sum() * dv
if pbc:
E_nl = -155.16024733 # Reference value from output.
E_kin_ref = 377.899824
else:
E_nl = -151.28372313 # Ref from output.
E_kin_ref = 396.66270596
E_kin_ours = E_band - E_nv - E_nl
err = abs(E_kin_ours - E_kin_ref)
print('E_band=%f :: E_nv=%f :: E_kin_ours=%f :: err=%e' %
(E_band, E_nv, E_kin_ours, err))
assert err < 5e-3 # Orig err: 6.8e-05 (pbc=False) and 3.47e-07 (pbc=True)
errs = check_interface(calc)
for err in errs:
if err.code == 'not implemented':
continue
else:
raise AssertionError(err.error)
