Class CrystalMinimize

java.lang.Object
ffx.algorithms.optimize.Minimize
ffx.algorithms.optimize.CrystalMinimize
All Implemented Interfaces:
Terminatable, OptimizationListener

public class CrystalMinimize extends Minimize implements OptimizationListener, Terminatable
Minimize the energy of a system to an RMS gradient per atom convergence criteria.
Since:
1.0
Author:
Michael J. Schnieders
  • Constructor Details

  • Method Details

    • computeElasticityTensor

      public void computeElasticityTensor(boolean verbose)
      computeStressTensor.
      Parameters:
      verbose - a boolean.
    • minimize

      public Potential minimize(int m, double eps, int maxIterations)
      minimize
      Overrides:
      minimize in class Minimize
      Parameters:
      m - The number of previous steps used to estimate the Hessian.
      eps - The minimization convergence criteria.
      maxIterations - The maximum number of minimization steps.
      Returns:
      a Potential object.
    • printTensor

      public void printTensor()
      Print out the partial derivatives of the Energy with respect to components of the 3 vectors that define the primitive cell.