本文整理汇总了Python中ase.tasks.task.OptimizeTask.add_options方法的典型用法代码示例。如果您正苦于以下问题：Python OptimizeTask.add_options方法的具体用法？Python OptimizeTask.add_options怎么用？Python OptimizeTask.add_options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.tasks.task.OptimizeTask的用法示例。
在下文中一共展示了OptimizeTask.add_options方法的3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: add_options
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import add_options [as 别名]
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
mol = optparse.OptionGroup(parser, 'Molecule')
mol.add_option('-v', '--vacuum', type='float', default=3.0,
help='Amount of vacuum to add around isolated systems '
'(in Angstrom).')
mol.add_option('--unit-cell',
help='Unit cell. Examples: "10.0" or "9,10,11" ' +
'(in Angstrom).')
mol.add_option('--bond-length', type='float',
help='Bond length of dimer in Angstrom.')
mol.add_option('-F', '--fit', metavar='N,x',
help='Find optimal bondlength and vibration ' +
'frequency using N points and displacements from ' +
'-x % to +x %.')
mol.add_option('--atomize', action='store_true',
help='Calculate Atomization energies.')
parser.add_option_group(mol)示例2: add_options
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import add_options [as 别名]
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option('-F', '--fit', metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using odd N points and variations of the lattice ' +
'constant a from -x % to +x %, i.e. in the interval '
'<a - a * x * 100, ..., a, ..., a + a * x * 100>. ' +
'This method gives non-equidistant sampling of volume. ' +
'With x negative (in Angstrom**3) the sampling of ' +
'the cell volume (v) in the interval ' +
'<(1 + x /v), ..., 1, ..., (1 - x /v)> is used. ' +
'This method gives equidistant sampling of volume.')
bulk.add_option('--eos', type='str',
metavar='eos',
help='Selects the type of eos.')
bulk.add_option('--srelax', metavar='SFMAX[,SOPTIMIZER]',
help='Relax cell by minimizing stress using StranFilter '
'with SOPTIMIZER algorithm. The SOPTIMIZER keyword is '
'optional, and if omitted BFGS is used by default.')
bulk.add_option('--srelaxsteps', type='int',
metavar='ssteps',
help='Limit the number of SF optimizer steps.')
bulk.add_option('-x', '--crystal-structure',
help='Crystal structure.',
choices=['sc', 'fcc', 'bcc', 'hcp', 'diamond',
'zincblende', 'rocksalt', 'cesiumchloride',
'fluorite'])
bulk.add_option('-a', '--lattice-constant', type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float',
help='c/a ratio.')
bulk.add_option('-O', '--orthorhombic', action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C', '--cubic', action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r', '--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)示例3: add_options
# 需要导入模块: from ase.tasks.task import OptimizeTask [as 别名]
# 或者: from ase.tasks.task.OptimizeTask import add_options [as 别名]
def add_options(self, parser):
OptimizeTask.add_options(self, parser)
bulk = optparse.OptionGroup(parser, 'Bulk')
bulk.add_option('-F', '--fit', metavar='N,x',
help='Find optimal volume and bulk modulus ' +
'using N points and variations of the lattice ' +
'constants from -x % to +x %.')
bulk.add_option('-x', '--crystal-structure',
help='Crystal structure.',
choices=['sc', 'fcc', 'bcc', 'diamond', 'hcp',
'rocksalt', 'zincblende'])
bulk.add_option('-a', '--lattice-constant', type='float',
help='Lattice constant in Angstrom.')
bulk.add_option('--c-over-a', type='float',
help='c/a ratio.')
bulk.add_option('-O', '--orthorhombic', action='store_true',
help='Use orthorhombic unit cell.')
bulk.add_option('-C', '--cubic', action='store_true',
help='Use cubic unit cell.')
bulk.add_option('-r', '--repeat',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
parser.add_option_group(bulk)