# C, SCC
calc = Hotbit(SCC=True, txt='test.cal', **default_param)
C = Atoms('C', positions=[(0, 0, 0)], cell=(10, 10, 10), pbc=False)
C.center(vacuum=100)
C.set_calculator(calc)
e = C.get_potential_energy()
if abs(e) > 1E-6:
raise RuntimeError('energy %f, should be %f' % (e, 0.0))
# rotate Au-dimer
#calc0=Calculator0(SCC=True,txt='test.cal',**default_param)
calc = Hotbit(SCC=True, txt='test.cal', **default_param)
Au2 = Atoms('Au2',
positions=[(0, 0, 0), (2.6, 0, 0)],
cell=(10, 10, 10),
pbc=False)
Au2.center(vacuum=10)
#Au2.set_calculator(calc0)
e = -152.981553763 - (-149.76607940880001)
for i in range(10):
Au2.set_calculator(calc)
vector = mix.random_direction(vector=True)
Au2.rotate(vector * random.rand() * 2 * pi)
Au2.center(vacuum=10)
e2 = Au2.get_potential_energy()
if abs(e - e2) > 1E-4:
raise RuntimeError('energy for Au2 %f, should be %f (while rotating)' %
(e2, e))
e = C.get_potential_energy()
if abs(e) > 1e-6:
raise RuntimeError("energy %f, should be %f" % (e, 0.0))
# C, SCC
calc = Hotbit(SCC=True, txt="test.cal", **default_param)
C = Atoms("C", positions=[(0, 0, 0)], cell=(10, 10, 10), pbc=False)
C.center(vacuum=100)
C.set_calculator(calc)
e = C.get_potential_energy()
if abs(e) > 1e-6:
raise RuntimeError("energy %f, should be %f" % (e, 0.0))
# rotate Au-dimer
# calc0=Calculator0(SCC=True,txt='test.cal',**default_param)
calc = Hotbit(SCC=True, txt="test.cal", **default_param)
Au2 = Atoms("Au2", positions=[(0, 0, 0), (2.6, 0, 0)], cell=(10, 10, 10), pbc=False)
Au2.center(vacuum=10)
# Au2.set_calculator(calc0)
e = -152.981553763 - (-149.76607940880001)
for i in range(10):
Au2.set_calculator(calc)
vector = mix.random_direction(vector=True)
Au2.rotate(vector * random.rand() * 2 * pi)
Au2.center(vacuum=10)
e2 = Au2.get_potential_energy()
if abs(e - e2) > 1e-4:
raise RuntimeError("energy for Au2 %f, should be %f (while rotating)" % (e2, e))
