def __init__(self,
structure: Union[Structure, Molecule],
max_drift: float = 3e-3,
max_force: float = 4.5e-3,
max_iter: int = 200,
project_name: str = "Relax",
optimizer: str = "BFGS",
override_default_params: Dict = {},
**kwargs):
"""
Args:
structure:
max_drift: Convergence criterion for the maximum geometry change between the current and the
last optimizer iteration. This keyword cannot be repeated and it expects precisely one real.
Default value: 3.00000000E-003
Default unit: [bohr]
max_force (float): Convergence criterion for the maximum force component of the current configuration.
This keyword cannot be repeated and it expects precisely one real.
Default value: 4.50000000E-004
Default unit: [bohr^-1*hartree]
max_iter (int): Specifies the maximum number of geometry optimization steps.
One step might imply several force evaluations for the CG and LBFGS optimizers.
This keyword cannot be repeated and it expects precisely one integer.
Default value: 200
optimizer (str): Specify which method to use to perform a geometry optimization.
This keyword cannot be repeated and it expects precisely one keyword. BFGS is a
quasi-newtonian method, and will best for "small" systems near the minimum. LBFGS
is a limited memory version that can be used for "large" (>1000 atom) systems when
efficiency outweights robustness. CG is more robust, especially when you are far from
the minimum, but it slower.
Default value: BFGS
"""
super().__init__(structure, **kwargs)
self.structure = structure
self.max_drift = max_drift
self.max_force = max_force
self.max_iter = max_iter
self.project_name = project_name
self.optimizer = optimizer
self.override_default_params = override_default_params
self.kwargs = kwargs
global_section = Global(project_name=project_name, run_type="GEO_OPT")
geo_opt_params = {
"TYPE": Keyword("TYPE", "MINIMIZATION"),
"MAX_DR": Keyword("MAX_DR", max_drift),
"MAX_FORCE": Keyword("MAX_FORCE", max_force),
"RMS_DR": Keyword("RMS_DR", 1.5e-3),
"MAX_ITER": Keyword("MAX_ITER", max_iter),
"OPTIMIZER": Keyword("OPTIMIZER", optimizer),
}
geo_opt = Section("GEO_OPT", subsections={}, keywords=geo_opt_params)
if not self.check("MOTION"):
self.insert(Section("MOTION", subsections={}))
self["MOTION"].insert(geo_opt)
self.insert(global_section)
self.modify_dft_print_iters(max_iter + 1, add_last="numeric")
self.update(override_default_params)
def __init__(
self,
structure: Union[Structure, Molecule],
project_name: str = "CellOpt",
override_default_params: Dict = {},
**kwargs,
):
"""
Args:
structure: Pymatgen structure object
max_drift: Convergence criterion for the maximum geometry change between the current and the
last optimizer iteration. This keyword cannot be repeated and it expects precisely one real.
Default value: 3.00000000E-003
Default unit: [bohr]
max_force (float): Convergence criterion for the maximum force component of the current configuration.
This keyword cannot be repeated and it expects precisely one real.
Default value: 4.50000000E-004
Default unit: [bohr^-1*hartree]
max_iter (int): Specifies the maximum number of geometry optimization steps.
One step might imply several force evaluations for the CG and LBFGS optimizers.
This keyword cannot be repeated and it expects precisely one integer.
Default value: 200
optimizer (str): Specify which method to use to perform a geometry optimization.
This keyword cannot be repeated and it expects precisely one keyword. BFGS is a
quasi-newtonian method, and will best for "small" systems near the minimum. LBFGS
is a limited memory version that can be used for "large" (>1000 atom) systems when
efficiency outweights robustness. CG is more robust, especially when you are far from
the minimum, but it slower.
Default value: BFGS
"""
super().__init__(structure, **kwargs)
self.structure = structure
self.project_name = project_name
self.override_default_params = override_default_params
self.kwargs = kwargs
global_section = Global(project_name=project_name, run_type="CELL_OPT")
self.insert(global_section)
self.modify_dft_print_iters(self.get("max_iter", 200) + 1,
add_last="numeric")
self.update(override_default_params)
def __init__(self,
structure: Union[Structure, Molecule],
project_name: str = "Static",
run_type: str = "ENERGY_FORCE",
override_default_params: Dict = {},
**kwargs):
"""
Args:
structure: Pymatgen structure object
project_name (str): What to name this cp2k project (controls naming of files printed out)
run_type (str): Run type. As a static set it should be one of the static aliases, like 'ENERGY_FORCE'
"""
super().__init__(structure, **kwargs)
global_section = Global(project_name=project_name, run_type=run_type)
self.structure = structure
self.project_name = project_name
self.run_type = run_type
self.override_default_params = override_default_params
self.insert(global_section)
self.update(override_default_params)
self.kwargs = kwargs