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.

• 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.
  	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.
  	This keyword can be repeated and it expects a list of integers.