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L-BFGS minimization algorithm


m : int

Maximum number of vectors to be stored in memory

e_tol : double

Energy tolerance criterion for stopping minimization

H_dof : symm<bool[dim][dim]>

Unitcell degrees of freedom during minimization, here dim is the dimension of simulation

affine : bool

If set to True atomic displacements would be affine

max_dx : double

Maximum displacement of any atom in one step of minimization

ls :

Line search method


Limited memory Broyden–Fletcher–Goldfarb–Shanno (L-BFGS) algorithm for minimization, see [1].


[1]Jorge Nocedal and Stephen J. Wright. Numerical optimization. Springer series in operations research and financial engineering. New York : Springer, c2006., 2006. ISBN 978-0-387-30303-1.


H_dof (symm<bool[dim][dim]>) unitcell DOFs
affine (bool) affine transformation switch
e_tol (double) tolerance
export ( export object
ls ( line search algorithm
m (int) Maximum No. of vectors
max_dx (double) mximum displacemant
ntally (int) thermodynamic tallying period


run(atoms,max_nsteps) Execute minimization