Previous topic

mapp.ls_brent.zeps

Next topic

mapp.md.min_cg.H_dof

mapp.md.min_cg

class mapp.md.min_cg(e_tol=1.0e-8,H_dof=[[False],[False,False],[False,False,False]],affine=False,max_dx=1.0,ls=mapp.ls_bt())

CG minimization algorithm

Parameters:

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 : mapp.ls

Line search method

Notes

Cojugate Gradient (CG) algorithm for minimization, see [1].

References

[1]William H. Press. Numerical recipes : the art of scientific computing. Cambridge, UK ; New York : Cambridge University Press, 2007., 2007. ISBN 978-0-521-88068-8.

Attributes

H_dof (symm<bool[dim][dim]>) unitcell DOFs
affine (bool) affine transformation switch
e_tol (double) tolerance
export (mapp.md.export) export object
ls (mapp.ls) line search algorithm
max_dx (double) mximum displacemant
ntally (int) thermodynamic tallying period

Methods

run(atoms,max_nsteps) Execute minimization