chgSileVASP

class sisl.io.vasp.chgSileVASP(filename, mode='r', comment=None, *args, **kwargs)

Charge density plus geometry

This file-object handles the charge-density from VASP

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_geometry(self)	Returns Geometry object from the CONTCAR/POSCAR file
read_grid(self[, index, dtype])	Reads the charge density from the file and returns with a grid (plus geometry)
read_supercell(self)	Returns SuperCell object from the CONTCAR/POSCAR file
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(self, geom)	Writes the geometry to the contained file

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters

kwargs :

keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_geometry(self)

Returns Geometry object from the CONTCAR/POSCAR file

read_grid(self, index=0, dtype=<class 'numpy.float64'>)

Reads the charge density from the file and returns with a grid (plus geometry)

Parameters

indexint or array_like, optional

the index of the grid to read. For a spin-polarized VASP calculation 0 and 1 are allowed, UP/DOWN. For non-collinear 0, 1, 2 or 3 is allowed which equals, TOTAL, x, y, z charge density with the Cartesian directions equal to the charge magnetization. For array-like they refer to the fractional contributions for each corresponding index.

dtypenumpy.dtype, optional

grid stored dtype

Returns

Gridcharge density grid with associated geometry

read_supercell(self)

Returns SuperCell object from the CONTCAR/POSCAR file

write(self, *args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters

**kwargs :

keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.

write_geometry(self, geom)

Writes the geometry to the contained file