Lanczos

Lanczos#

The Lanczos method for determining the lowest eigenmode along the lines of Malek and Mousseau [LCZ_MM00].

Configuration#

[Lanczos]
pydantic model eon.schema.LanczosConfig[source]#

Show JSON schema
{
   "title": "LanczosConfig",
   "type": "object",
   "properties": {
      "tolerance": {
         "default": 0.01,
         "description": "This is the convergence criteria for relative change in the estimated lowest eigenvalue.",
         "title": "Tolerance",
         "type": "number"
      },
      "max_iterations": {
         "default": 20,
         "description": "The maximum number of refinement iterations when calculating the minimum eigenvalue.",
         "title": "Max Iterations",
         "type": "integer"
      },
      "quit_early": {
         "default": true,
         "description": "If the relative change between the previous lowest eigenvalue and the curvature along the initial direction is less than the tolerance, terminate.",
         "title": "Quit Early",
         "type": "boolean"
      }
   }
}

Config:

  • use_attribute_docstrings: bool = True

Fields:
field max_iterations: int = 20#

The maximum number of refinement iterations when calculating the minimum eigenvalue.

field quit_early: bool = True#

If the relative change between the previous lowest eigenvalue and the curvature along the initial direction is less than the tolerance, terminate.

field tolerance: float = 0.01#

This is the convergence criteria for relative change in the estimated lowest eigenvalue.

References#

[LCZ_MM00]

Rachid Malek and Normand Mousseau. Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique. Physical Review E, 62(6):7723–7728, December 2000. doi:10.1103/PhysRevE.62.7723.

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