Section LOW_SPIN_ROKS

• Specify the details of the low spin ROKS method. In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling factor, and a prescription of the spin state.  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / LOW_SPIN_ROKS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ENERGY_SCALING
  • SPIN_CONFIGURATION

• Keyword descriptions

  ENERGY_SCALING
  	ENERGY_SCALING {Real} ...
  	The scaling factors for each term added to the total energy. This list should contain one number for each term added to the total energy.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects a list of reals.

  SPIN_CONFIGURATION
  	SPIN_CONFIGURATION {Integer} ...
  	For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. This keyword should be repeated, each repetition corresponding to an additional term.  [Edit on GitHub]
  	This keyword can be repeated and it expects a list of integers.