Kohnsham¶

class CADMium.Kohnsham(grid, Za, Zb, pol, Nmo, N, optKS={})[source]¶

Bases: object

Handles a standard Kohn-Sham calculation

Methods Summary

`calc_chempot`()	Calculates the chemical potential as the maximum of the homo per orbital
`calc_density`([ITERATIVE, dif])	Calculates density using each of the orbitals solvers.
`calc_hxc_potential`()	Calculates the HXC potential using the current density
`calc_nuclear_potential`()	Calculate nuclear potential using the common Coulomb function.
`energy`()	Computes each of the energy components using Kohn-Sham definition and the selected density functional approximation.
`scf`([ks_scf_options])
`set_effective_potential`()	Sets new effective potential.

Methods Documentation

calc_chempot()[source]¶

Calculates the chemical potential as the maximum of the homo per orbital

calc_density(ITERATIVE=False, dif=0.0)[source]¶

Calculates density using each of the orbitals solvers. Each of the orbital solvers is solved in parallel using Python’s std multiprocessing module.

Parameters: Iterative (bool. Optional. Default=False.) – Switches to iterative way of diagonalizing each orbitals.
Returns: nout – Numpy array with resulting electronic density.
Return type: np.ndarray

calc_hxc_potential()[source]¶

Calculates the HXC potential using the current density

Parameters: None
Returns: Sets the Hartee and Exchange-Correlation energy and potential in the E and V data classes.
Return type: None

calc_nuclear_potential()[source]¶: Calculate nuclear potential using the common Coulomb function. Sets the nuclear potential in the object’s attribute self.vnuc

Computes each of the energy components using Kohn-Sham definition and the selected density functional approximation.

Parameters: None
Returns: Sets each of the energy components in the data class E. Which is an attribute of the object.
Return type: None

set_effective_potential()[source]¶: Sets new effective potential. Distributes the current effective potential (vnuc + vhxc) To each orbital’s sovler.