Ascii file importer

Functions relating to the import of v_sim ascii files

class ascii_importer.Mode

Collection of vibrational mode data imported from a v_sim ascii file

Parameters:

• freq (float) – Vibrational frequency
• qpt (3-list of reciprocal space coordinates) – q-point of mode
• vectors (Nested list; 3-lists of complex numbers corresponding to atoms) – Eigenvectors

ascii_importer.cell_vsim_to_vectors(cell_vsim)

Convert between v_sim 6-value lattice vector format (ref) and set of three Cartesian vectors

Parameters:cell_vsim (2x3 nested lists) – Lattice vectors in v_sim format Returns:Cartesian lattice vectors Return type:3-list of 3-Vectors

ascii_importer.import_vsim(filename)

Import data from v_sim ascii file, including lattice vectors, atomic positions and phonon modes

Parameters:filename – Path to .ascii file Returns:cell_vsim, positions, symbols, vibs Return cell_vsim:  Lattice vectors in v_sim format Return type:2x3 nested lists of floats Return positions:  Atomic positions Return type:list of 3-Vectors Return symbols:Symbols corresponding to atomic positions Return type:list of strings Return vibs:Vibrations Return type:list of “Mode” namedtuples