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Getting Started

mapp4py.dmdΒΆ

Diffusive Molecular Dynamics (MD) module

Functions

mv_c()

quick function for calculateing phonon freq use with caution

mv_c2()

quick function for calculateing phonon freq use with caution

mv_c3()

quick function for calculateing phonon freq use with caution

Classes

atoms

container class

bdf([a_tol])

BDF integrator

export

Methods

export_cfg

export atomeye

min_cg([e_tol])

CG minimization algorithm

min_cg_new([e_tol])

CG minimization algorithm

min_lbfgs([m])

L-BFGS minimization algorithm