def __init__(self,
crystal_structure=None,
lattice_constant=None,
c_over_a=None,
cubic=False,
orthorhombic=False,
fit=None,
eos=None,
sfmax=None,
soptimizer='BFGS',
ssteps=100000000,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.eos = eos
self.fit = fit
self.sfmax = sfmax
self.soptimizer = soptimizer
self.ssteps = ssteps
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'fitted energy', 'volume', 'B']
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.fit = fit
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'fitted energy', 'volume', 'B']
def __init__(self, vacuum=3.0, cell=None, atomize=False,
bond_length=None, fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'relaxed energy', 'distance',
'frequency', 'atomic energy']
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.fit = fit
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('V0', 'Ang^3'),
('B', 'GPa')]
def __init__(self, vacuum=3.0, cell=None, atomize=False,
bond_length=None, fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'relaxed energy', 'distance',
'frequency', 'atomic energy']
def __init__(self, vacuum=3.0, cell=None, atomize=False,
bond_length=None, fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('d0', 'Ang'),
('hnu', 'meV'),
('Ea', 'eV'),
('Ea0', 'eV')]
def __init__(self,
crystal_structure=None,
lattice_constant=None,
c_over_a=None,
cubic=False,
orthorhombic=False,
fit=None,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.fit = fit
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('V0', 'Ang^3'), ('B', 'GPa')]
def __init__(self,
vacuum=3.0,
cell=None,
atomize=False,
bond_length=None,
fit=None,
**kwargs):
"""Molecule task.
This task can calculate bond lengths and vibration frequencies
of dimer molecules."""
self.vacuum = vacuum
self.unit_cell = cell
self.atomize = atomize
self.bond_length = bond_length
self.fit = fit
OptimizeTask.__init__(self, **kwargs)
self.summary_header += [('d0', 'Ang'), ('hnu', 'meV'), ('Ea', 'eV'),
('Ea0', 'eV')]
def __init__(self, crystal_structure=None, lattice_constant=None,
c_over_a=None, cubic=False, orthorhombic=False, fit=None,
eos=None, sfmax=None, soptimizer='BFGS', ssteps=100000000,
**kwargs):
"""Bulk task."""
self.crystal_structure = crystal_structure
self.lattice_constant = lattice_constant
self.c_over_a = c_over_a
self.cubic = cubic
self.orthorhombic = orthorhombic
self.eos = eos
self.fit = fit
self.sfmax = sfmax
self.soptimizer = soptimizer
self.ssteps = ssteps
self.repeat = None
OptimizeTask.__init__(self, **kwargs)
self.summary_keys = ['energy', 'fitted energy', 'volume', 'B']