Section MIXED

• This section contains all information to run with a hamiltonian defined by a mixing of force_evals

• Section path: CP2K_INPUT / FORCE_EVAL / MIXED

• This section cannot be repeated.

• Subsections

  • COUPLING
  • GENERIC
  • LINEAR
  • MAPPING
  • MIXED_CDFT
  • PRINT
  • RESTRAINT

• Keywords

  • GROUP_PARTITION
  • MIXING_TYPE
  • NGROUPS

• Keyword descriptions

  GROUP_PARTITION
  	GROUP_PARTITION {Integer} ...
  	gives the exact number of processors for each group. If not specified processors allocated will be equally distributed for the specified subforce_eval, trying to build a number of groups equal to the number of subforce_eval specified.
  	This keyword cannot be repeated and it expects a list of integers.

  MIXING_TYPE
  	MIXING_TYPE {Keyword}
  	The type of mixing to be employed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: LINEAR_COMBINATION
  	List of valid keywords: COUPLED Consider the force envs as a two state system with a given coupling matrix element (support only 2 force_evals) GENMIX Defines a user-driven generica coupling (support for an unlimited number of force_eval) LINEAR_COMBINATION Linear combination of force envs (support only 2 force_evals) MINIMUM Use the force env with the minimum energy (support only 2 force_evals) MIXED_CDFT Consider each force env as a CDFT state (supports an unlimited number of force_eval for calculation of CDFT properties, but only two states can be mixed for forces). RESTRAINT Use the difference between the energy of the force envs as a restraint on the first (support only 2 force_evals)

  NGROUPS
  	NGROUPS {Integer}
  	Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: NGROUP