EPWpy.structure.position_atoms#

Functions

`N_near_neigh_calc`(atom_pos, atom_pos2, ...)
`add_atoms`(atom_pos, pos_new)
`angle`(A, B)
`anglecalc`(Bx, By, x_pos, y_pos)
`dist`(A, B)
`gen_POSCAR`(lattice_vec, atom_pos, natoms, ...)
`gen_xyz`(atom_pos, natoms, mat)
`main_extract`(min_bond, file_POSCAR[, T, ...])
`main_extract_co_opt`(structure, min_bond[, T])
`mat_calc`(atom_pos, natoms, materials)
`shuffle_ar`(atom_pos, natoms, ntot)
`unit2prim`(lattice_vec)

EPWpy.structure.position_atoms.N_near_neigh_calc(atom_pos, atom_pos2, lattice_vec, a, min_bond, min_bond2, control)[source]#

EPWpy.structure.position_atoms.add_atoms(atom_pos, pos_new)[source]#

EPWpy.structure.position_atoms.angle(A, B)[source]#

EPWpy.structure.position_atoms.anglecalc(Bx, By, x_pos, y_pos)[source]#

EPWpy.structure.position_atoms.dist(A, B)[source]#

EPWpy.structure.position_atoms.gen_POSCAR(lattice_vec, atom_pos, natoms, material, tag='1')[source]#

EPWpy.structure.position_atoms.gen_xyz(atom_pos, natoms, mat)[source]#

EPWpy.structure.position_atoms.main_extract(min_bond, file_POSCAR, T=1, direc_1=0, direc_2=1)[source]#

EPWpy.structure.position_atoms.main_extract_co_opt(structure, min_bond, T=1)[source]#

EPWpy.structure.position_atoms.mat_calc(atom_pos, natoms, materials)[source]#

EPWpy.structure.position_atoms.shuffle_ar(atom_pos, natoms, ntot)[source]#

EPWpy.structure.position_atoms.unit2prim(lattice_vec)[source]#