BlochHam¶

BlochHam is a class that defines a Kohn-Sham Hamiltonian associated with a crystal (solid). This class is very similar to the Ham class. The key difference is that BlochHam includes quantities related to k-points, such as the number of k-points (nkpts). The non-local pseudopotential components are indexed by k-points.

Class Function List¶

class BlockHam¶

BlockHam()¶: Constructor that returns an empty BlockHam object.

BlockHam(crystal): Constructor that returns a Bloch Hamiltonian object associated with the Molecule object crystal.

BlockHam(crystal, rho): Constructor that returns a Bloch Hamiltonian object associated with a Crystal object crystal and a specified electron density rho, which is a 3D array of floating point numbers.

Class Attribute List¶

n1¶

An integer that specifies the number of real space grid points in a corresponding wavefunction that the Hamiltonian can be applied to in the x direction.

n2¶

An integer that specifies the number of real space grid points in a corresponding wavefunction that the Hamiltonian can be applied to in the y direction.

n3¶

An integer that specifies the number of real space grid points in a corresponding wavefunction that the Hamiltonian can be applied to in the z direction.

nkpts¶

An integer that specifies the number of k-points chosen in he Brillouin zone.

wks¶

A floating point array that contains the weights associated with k-points. This is the same as the weights defined in the corresponding crystal.

gkincell¶

An array that contains Kinetic energies associated with differnt k-points.

idxnz(same as that used in an :attr:`BlochWavefun` object)¶

An array of integers that gives the 1D indices of the nonzero planewave coefficients (stored in psi) within a 3D array of size n1 by n2 by n3, for each of the wavefunctions.

vtot¶

A 3D array that contains the total potential (excluding the non-local ionic pseudopotential.)

vion¶

A 3D array that contains the local ionic pseudopotential.

vnp¶

A 3D array that contains the charge density dependent potential

vnlmatcell¶

A cell array that contains the Kleinman-Bylander (KB) form of non-local pseudopotentials for each k-point.

vnlsigncell¶

A cell array that contains that scaling factors (matrix) for the KB form of non=local pseudopotential for each k-point.

vext¶

A 3D array that contains a possibly user defined external potential.

rho¶

A 3D array that contains the electron density associated with the Hamiltonian.