tblite_wavefunction_spin Module Reference

Handling of spin information in the wavefunction. More...

Data Types
interface	magnet_to_updown
	Convert a charge-magnetization representation into an up-down representation. More...
interface	updown_to_magnet
	Convert an up-down representation into a charge-magnetization representation. More...

Detailed Description

Handling of spin information in the wavefunction.

Spin is represented as charge and magnetization density in the population based properties, e.g. Mulliken partial charges, atomic dipole moments, ..., and in up/down representation for orbials energies, occupation numbers, ...