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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
s (double) free energy
skin (double) size of skin
step (int) step number
temp (double) temperature
vol (double) unitcell volume

Methods

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