Ggrid

Ggrid is a class that keeps track of the set of reciprocal space grid points defined by the user defined kinetic energy cutoff parameter \(E_{cut}\).

KSSOLV works with reciprocal space grid points that are inside a sphere of radius \(r = \sqrt{\mathrm{Ecut}^2/2}\).

Class Function List

class Molecule

Ggrid()

Constructor that returns an empty Ggrid object.

Ggrid(mol)

Constructor that returns a set of reciprocal space grid points associated with a unit (super)cell defined in the mol object. These grid points satisfy the energy cutoff \(E_{cut}\) specified in mol also.

Ggrid(mol, ecut)

Constructor that returns a set of reciprocal space grid points associated with a unit (super)cell defined in the mol object. These grid points satisfy the energy cutoff \(E_{cut}\) specified as an input.

Ggrid(gx, gy, gz, ecut)

Constructor that returns a set of reciprocal space grid points defined by gx, gy, gz and satisfy the \(E_{cut}\) constraint.

val = get(ggrid,key)

A function that returns the value of an attribute of a Ggrid object ggrid. The name of the attribute is specified by a key string which is defined below.

Class Attribute List

ecut

A floating point number that gives the energy cutoff used to define the valid reciprocal space grid points.

ng

An integer that gives the number of valid reciprocal space grid points within the ecut cutoff

idxnz

A array that gives the index of each valid reciprocal space grid point in the 3D array that contains all reciprocal space points. This array is also used for a Wavefun object.

gkk

A array that gives the magnitude square of each valid reciprocal space grid point.

gkx

A array that gives the x-coordinate of each valid reciprocal space grid point.

gky

A array that gives the y-coordinate of each valid reciprocal space grid point.

gkz

A array that gives the z-coordinate of each valid reciprocal space grid point.