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mapp.md.atoms.B

mapp.md.atoms

class mapp.md.atoms

container class

Attributes

B (symm<double[dim][dim]>) unitcell matrix inverse (\mathbf{H}^{-1})
H (symm<double[dim][dim]>) unitcell matrix
S_pe (double) potential energy 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
hP (double) Planck constant
kB (double) Boltzmann constant
pe (double) potential energy
skin (double) size of skin
step (int) step number
vol (double) unitcell volume

Methods

add_elem(elem,mass) Add a new element to the system
create_temp(temp,seed) Create a random velcity field
ff_eam_fs(fs_file) Tabulated Finnis-Sinclair EAM
ff_eam_funcfl(funcfl_files,elems=None) 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_fs(...) Finnis-Sinclair EAM
ff_lj(eps,sigma,r_c,shift=False,elems=None) Lennard-Jones potential
import_cfg(cfg_file) Imports cfg file to mapp.md.atoms.
strain(E) Strain the system