ipi_file_read module

This module contains classes relevant to parsing and storing an i-PI restart file.

class ipi_file_read.ipi_info(file_path='RESTART')

Bases: object

This class reads and store essential information from an iPI restart file, that has been created after a successful completion of an iPI NMFD/ENMFD phonon calculation.

Arguments:

file_path = Path to the iPI file RESTART file

Returns:

Creates following objects within the class.

asr = A string storing asr information.

pos_shift = Normal mode displacement ( deltax in other classes) information.

energy_shift = Energy scaled displacement (deltae in other classes) in atomic_unit (Hartree)

dynmatrix = Dynamical matrix

ref_dynmatrix = Reference dynamical matrix

mass = Mass matrix

coord = Coordinates of optimized geometry. A float array of length N.

atoms = A list of atoms with length N .

cell = A numpy array of length 9. First three numbers represent the first row of the cell matrix, and so on. The cell matrix is in upper triangular form, i.e., each column of the matrix is a cell vector.