Section 2D_MC

• provides parameters for the 2D Monte Carlo procedure

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / DISTRIBUTION / 2D_MC

• This section cannot be repeated.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • CYCLES
  • MOVES
  • OPT_TARGET
  • REDUCTION_FACTOR
  • REDUCTION_STEPS
  • SWAP_PROBABILITY
  • TEMPERATURE
  • TOLERANCE

• Keyword descriptions

  CYCLES
  	CYCLES {Integer}
  	How many annealing cycles to use
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  MOVES
  	MOVES {Integer}
  	Total number of Monte Carlo moves to use in the optimization
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 400000

  OPT_TARGET
  	OPT_TARGET {Keyword}
  	The aim of the MC optimization
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SMALLEST_MAXIMUM
  	List of valid keywords: PERFECT_BALANCE minimize the deviance from the average SMALLEST_MAXIMUM minimize the maximum cost

  REDUCTION_FACTOR
  	REDUCTION_FACTOR {Real}
  	How to scale the temperature at each reduction step
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E-01

  REDUCTION_STEPS
  	REDUCTION_STEPS {Integer}
  	How many temperature reduction steps have to be performed per cycle
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  SWAP_PROBABILITY
  	SWAP_PROBABILITY {Real}
  	Probability of a col/row assignment swap
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.00000000E-01

  TEMPERATURE
  	TEMPERATURE {Real}
  	Highest temperature to be used (in units of the maximum cost of a non-zero 2D block)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01

  TOLERANCE
  	TOLERANCE {Real}
  	If the found distribution is within a fraction of the theoretical optimal one, the optimization stops
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-02