SpinComponents

SpinComponents

Section States
Type integer
Default unpolarized

The calculations may be done in three different ways: spin-restricted (TD)DFT (i.e., doubly occupied "closed shells"), spin-unrestricted or "spin-polarized" (TD)DFT (i.e. we have two electronic systems, one with spin up and one with spin down), or making use of two-component spinors.

Options:

• unpolarized:
  Spin-restricted calculations.
  
• polarized:
  
• spin_polarized:
  (Synonym polarized.) Spin-unrestricted, also known as spin-DFT, SDFT. This mode will double the number of wavefunctions necessary for a spin-unpolarized calculation.
  
• non_collinear:
  
• spinors:
  (Synonym: non_collinear.) The spin-orbitals are two-component spinors. This effectively allows the spin-density to be oriented non-collinearly: i.e. the magnetization vector is allowed to take different directions at different points. This vector is always in 3D regardless of Dimensions.
  

 call parse_variable(namespace, 'SpinComponents', UNPOLARIZED, st%d%ispin)