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Getting Started

mapp.dmdΒΆ

Diffusive Molecular Dynamics (DMD) module

Functions

mv_c quick function for calculateing phonon freq
mv_c2 quick function for calculateing phonon freq
mv_c3 quick function for calculateing phonon freq

Classes

atoms container class
bdf([a_tol]) BDF integrator
export

Methods

export_cfg export atomeye
min_cg([e_tol]) CG minimization algorithm
min_lbfgs([m]) L-BFGS minimization algorithm
newton_gmres Newton GMRES