Eigensolutions

class Eigensolutions(spin_type, eigenvalues, eigenvectors, kpoint, fermi_level)

A container class to store eigensolutions for LCAO and semi-empirical calculations. This class is returned by calculateEigensolutions().

Parameters:

  • spin_type (Unpolarized | Polarized | Noncollinear | SpinOrbit) – The spin polarization type of the configuration for which the eigensolutions were calculated.

  • eigenvalues (PhysicalQuantity of type energy with shape (nspin, nstates) where nspin is the number of spin components and nstates the number of eigensolutions.) – The eigenvalues per spin component.

  • eigenvectors (numpy.ndarray with shape (nspin, norbs, nstates) where nspin is the number of spin components, norbs the number of orbitals and nstates the number of eigensolutions.) – The eigenvectors per spin component.

  • kpoint (list(3) of floats) – The k-point (in fractional coordinates) for which the eigensolutions were calculated.

  • fermi_level (PhysicalQuantity of type energy.) – The fermi level of the configuration for which the eigensolutions were calculated.

eigenvalues()
Returns:

the eigenvalues as absolute energy.

Return type:

PhysicalQuantity of type energy.

eigenvectors()
Returns:

the eigenvectors.

Return type:

numpy.ndarray.

fermiLevel()
Returns:

the fermi level.

Return type:

PhysicalQuantity of type energy.

kpoint()
Returns:

the k-point.

Return type:

list(3) of floats

spinType()
Parameters:

spin_type (Unpolarized | Polarized | Noncollinear | SpinOrbit) – The spin polarization type of the configuration for which the eigensolutions were calculated.

uniqueString()

Return a unique string representing the state of the object.