本文整理汇总了Python中ase.md.verlet.VelocityVerlet.state_label方法的典型用法代码示例。如果您正苦于以下问题：Python VelocityVerlet.state_label方法的具体用法？Python VelocityVerlet.state_label怎么用？Python VelocityVerlet.state_label使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类ase.md.verlet.VelocityVerlet的用法示例。
在下文中一共展示了VelocityVerlet.state_label方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: MaxwellBoltzmannDistribution
# 需要导入模块: from ase.md.verlet import VelocityVerlet [as 别名]
# 或者: from ase.md.verlet.VelocityVerlet import state_label [as 别名]
# simT, by the virial theorem
if params.test_mode:
np.random.seed(0) # use same random seed each time to be deterministic
if params.rescale_velo:
MaxwellBoltzmannDistribution(atoms, 2.0*sim_T)
# Save frames to the trajectory every `traj_interval` time steps
# but only when interpolating
trajectory = AtomsWriter(os.path.join(params.rundir, params.traj_file))
# Initialise the dynamical system
system_timer('init_dynamics')
if params.extrapolate_steps == 1:
dynamics = VelocityVerlet(atoms, params.timestep)
check_force_error = False
if not params.classical:
qmmm_pot.set(calc_weights=True)
dynamics.state_label = 'D'
else:
print 'Initializing LOTF Dynamics'
dynamics = LOTFDynamics(atoms, params.timestep,
params.extrapolate_steps,
check_force_error=check_force_error)
system_timer('init_dynamics')
#Function to update the QM region at the beginning of each extrapolation cycle
if not check_force_error:
if params.extrapolate_steps == 1:
if not params.classical:
dynamics.attach(update_qm_region, 1, dynamics.atoms)
else:
# choose appropriate update function for defects or crack.
# or grainboundary.
print 'Setting Update Function'