Ham

Ham is a class that defines a Kohn-Sham Hamiltonian associated with a molecule.

Class Function List

class Ham

Ham()

Constructor that returns an empty Ham object.

Ham(mol)

Constructor that returns a Hamiltonian object associated with the Molecule object mol.

Ham(mol, rho)

Constructor that returns a Hamiltonian object associated with the Molecule object mol 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.

gkin

An array that contains Kinetic energy represented in Fourier reciprocal space for wavefunction

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

An array of integers that gives the 1D indices of the nonzero planewave coefficients (stored in psi) for each of the wavefunctions when it is reshaped from a 3D array to a 1D vector.

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

vnlmat

A 2D array that contains the Kleinman-Bylander projector directions of non-local pseudopotentials

vnlsign

A 2D array that contains the Kleinman-Bylander projector scaling matrix of non-local pseudopotentials

rho

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