cube module

This module contains classes to manipulate cube files storing density or wave function informations.

class cube.cube_data(fname=None)

Bases: object

This includes methods to read cube files and perform a set of operations on them, e.g., squaring, integrating a cube file

calc_ipr()

Calculates inverse participation ratio (IPR)

read_cube_file(fname)

Method to read cube file.

Argument: fname => filename

power_cube(power=2, integrate=True)

Function to raise cube data to a power. Squares cube data by default. And to integrate the new data

cube_integrate(data=None)

Integrate the entire cube data.

cube.write_cube(natom, atoms, coord, origin, na, a, data, fname, comment='Written by PyEPFD\n ')

It takes number of atoms (natom), atomic numbers (atoms), atomic xyz coordinates (coord), number of grid along a direction (na), lattice vectors (a), cube voxel data (data), output filename (fname) and a 2-line comment.

cube.cube_multiplication(files)

This function multiplies the cube files that are supplied as arguments.

Arguments: files = A list of file names.

cube.overlap_integral(files)

Calculates the overlap integral between two cube files

Arguments: files = A list of two file names.