print('energy error', eerr)
print('forces')
print(F_ac)
print('ref forces')
print(F_ac_ref)
ferr = np.abs(F_ac - F_ac_ref).max()
print('max force error', ferr)
fdcheck = False
if fdcheck:
from ase.calculators.test import numeric_forces
F_ac_fd = numeric_forces(mol)
print('Self-consistent forces')
print(F_ac)
print('FD forces')
print(F_ac_fd)
print()
print(repr(F_ac_fd))
print()
err = np.abs(F_ac - F_ac_fd).max()
print('max err', err)
wfs = calc.wfs
gd = wfs.gd
psit_nG = wfs.kpt_u[0].psit_nG
dH_asp = calc.hamiltonian.dH_asp
# Check that rightmost domain is in fact outside range of basis functions
from gpaw.mpi import rank, size
if rank == 0 and size > 1:
assert len(calc.wfs.basis_functions.atom_indices) < len(system)
fd = 0
# Values taken from FD calculation below
# (Symmetry means only z-component may be nonzero)
ref = array([[0.0, 0.0, 4.61734874], [0.0, 0.0, -2.74398046], [0.0, 0.0, 2.74398027], [0.0, 0.0, -4.61734856]])
if fd:
from ase.calculators.test import numeric_forces
ref = numeric_forces(system, axes=[2], d=0.002)
print("Calced")
print(F_ac)
print("FD")
print(ref)
print(repr(ref))
err = np.abs(F_ac - ref).max()
print("Ref")
print(ref)
print("Calculated")
print(F_ac)
print("Max error", err)
assert err < 6e-4
print('energy error', eerr)
print('forces')
print(F_ac)
print('ref forces')
print(F_ac_ref)
ferr = np.abs(F_ac - F_ac_ref).max()
print('max force error', ferr)
fdcheck = False
if fdcheck:
from ase.calculators.test import numeric_forces
F_ac_fd = numeric_forces(mol)
print('Self-consistent forces')
print(F_ac)
print('FD forces')
print(F_ac_fd)
print()
print(repr(F_ac_fd))
print()
err = np.abs(F_ac - F_ac_fd).max()
print('max err', err)
wfs = calc.wfs
gd = wfs.gd
psit_nG = wfs.kpt_u[0].psit_nG
dH_asp = calc.hamiltonian.dH_asp
from ase import Atoms
from ase.calculators.emt import EMT
from ase.calculators.test import numeric_forces
h2 = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
calculator=EMT())
f1 = numeric_forces(h2, d=0.0001)
f2 = h2.get_forces()
assert abs(f1 - f2).max() < 1e-6
print 'Reference result'
print F_ac_ref
print
print 'Error'
print err_ac
print
print 'Max error'
print err
# ASE uses dx = [+|-] 0.001 by default,
# error should be around 2e-3. In fact 4e-3 would probably be acceptable
equal(err, 0, 1e-3)
# Set boolean to run new FD check
fd = False
if fd:
from ase.calculators.test import numeric_forces
calc.set(usesymm=False)
F_ac_fd = numeric_forces(system)
print 'Self-consistent forces'
print F_ac
print 'FD'
print F_ac_fd
print repr(F_ac_fd)
print F_ac - F_ac_fd, np.abs(F_ac - F_ac_fd).max()
assert np.abs(F_ac - F_ac_fd).max() < 4e-3
# Check that rightmost domain is in fact outside range of basis functions
from gpaw.mpi import rank, size
if rank == 0 and size > 1:
assert len(calc.wfs.basis_functions.atom_indices) < len(system)
fd = 0
# Values taken from FD calculation below
# (Symmetry means only z-component may be nonzero)
ref = array([[0.0, 0.0, 4.61734874],
[0.0, 0.0, -2.74398046],
[0.0, 0.0, 2.74398027],
[0.0, 0.0, -4.61734856]])
if fd:
from ase.calculators.test import numeric_forces
ref = numeric_forces(system, axes=[2], d=0.002)
print 'Calced'
print F_ac
print 'FD'
print ref
print repr(ref)
err = np.abs(F_ac - ref).max()
print 'Ref'
print ref
print 'Calculated'
print F_ac
print 'Max error', err
assert err < 6e-4
def testforce(system, fortran=False, bj=False):
system.set_calculator(D3(fortran=fortran, bj=bj))
f1 = system.get_forces()
f2 = numeric_forces(system, d=0.0001)
assert abs(f1 - f2).max() < 1e-6
from ase import Atoms
from ase.calculators.emt import EMT
from ase.calculators.test import numeric_forces
h2 = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)], calculator=EMT())
f1 = numeric_forces(h2, d=0.0001)
f2 = h2.get_forces()
assert abs(f1 - f2).max() < 1e-6
assert (f1 == h2.calc.calculate_numerical_forces(h2, 0.0001)).all()
