ISMPath
- class atomman.mep.ISMPath(coord: _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes], energyfxn: Callable, gradientfxn: str = 'cdiff', gradientkwargs: dict | None = None, integratorfxn: str = 'rk')
Bases:
BasePath
Class representing an energy path for use with the improved string method.
- interpolate_path(arccoord: _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes]) ISMPath
Uses cubic spline interpolation to interpolate a new path from intermediate arc length coordinates along the current path.
- Parameters:
arccoord (array-like object) – Arc length coordinates along the current path where the new points are to be placed. Values must be in the range [0, self.arccoord].
- Returns:
A new path with the interpolated coordinates.
- Return type:
- relax(relaxsteps: int = 0, climbsteps: int = 0, timestep: float | None = None, tolerance: float | None = None, climbpoints: int = 1, verbose: bool = True) ISMPath
Perform multiple relaxation and/or climb steps until either the maximum coordinate displacement per step drops below a tolerance or the maximum number of steps is reached.
- Parameters:
relaxsteps (int, optional) – The maximum number of relaxation steps to perform. Default value is 0: no relaxation steps.
climbsteps (int, optional) – The maximum number of climbing steps to perform. Default value is 0: no climbing steps.
timestep (float, optional) – The size of the timestep to use. Will use default_timestep if not given.
tolerance (float, optional) – The coordinate displacement tolerance to use. Will use default_tolerance if not given.
climbpoints (int, optional) – Indicates the maximum number of points to subject the climbing to. Default value is 1: i.e. only one maximum is refined.
verbose (bool, optional) – If True (default), informative statements about the relaxation are printed.
- Returns:
newpath – A Path with coordinates evolved forward from the relaxation.
- Return type: