Package src :: Package propagators :: Package functions :: Module takahashi
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Module takahashi

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Functions [hide private]
 
takahashi(phys, forces, io, steps, timestep, fg)
Simplified Takahashi-Imada propagation method.
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Variables [hide private]
  name = "takahashi"
Propagator name for the factory
  parameters = ()
Parameter names and defaults
Function Details [hide private]

takahashi(phys, forces, io, steps, timestep, fg)

source code 

Simplified Takahashi-Imada propagation method. Uses an auxiliary position vector. cf. M. Takahashi and M. Imada. Monte Carlo Calculation of Quantum Systems. J. Phys. Soc. Jpn. v. 53, pages 3765-3769, 1984.

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • io (IO) - MDL IO object.
  • steps (int) - Number of steps to run.
  • timestep (float) - Timestep for propagation.
  • fg (ForceField) - MDL force field for evaluation.