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mapp.dmd.atoms.B

mapp.dmd.atoms

class mapp.dmd.atoms

container class

Attributes

B (symm<double[dim][dim]>) unitcell matrix inverse (\mathbf{H}^{-1})
H (symm<double[dim][dim]>) unitcell matrix
S_fe (double) stress
comm_coords (int[dim]) communication coordinates
comm_dims (int[dim]) communication dimensions
comm_rank (int) communication rank
comm_size (int) communication size
elems (dict{int:string}) elements dictionary
fe (double) free energy
hP (double) Planck constant
kB (double) Boltzmann constant
skin (double) size of skin
step (int) step number
temp (double) temperature
vol (double) unitcell volume

Methods

ff_eam__fs(fs_file) Tabulated Finnis-Sinclair EAM
ff_eam__funcfl(funcfl_files) Tabulated EAM force field given by FuncFL file/s
ff_eam__setfl(setfl_file) Tabulated EAM force field given by a single SetFL file
ff_eam_fs(fs_file,r_crd,C,elems=None) Tabulated Finnis-Sinclair EAM
ff_eam_funcfl(funcfl_files,r_crd,C,elems=None) Tabulated EAM force field given by FuncFL file/s
ff_eam_setfl(setfl_file,r_crd,C,elems=None) Tabulated EAM force field given by a single SetFL file
import_cfg(N,cfg_file) Imports cfg file to mapp.dmd.atoms.
strain(E) Strain the system