The CP2K project : input section 2D_MC

Section 2D_MC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%DISTRIBUTION%2D_MC.

provides parameters for the 2D Monte Carlo procedure. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

MOVES
MOVES 1000000
Total number of Monte Carlo moves to use in the optimization
This optional keyword expects an integer. Default value: 400000
CYCLES
CYCLES 10
How many annealing cycles to use
This optional keyword expects an integer. Default value: 10
REDUCTION_STEPS
REDUCTION_STEPS 5
How many temperature reduction steps have to be performed per cycle
This optional keyword expects an integer. Default value: 5
REDUCTION_FACTOR
REDUCTION_FACTOR 0.8
How to scale the temperature at each reduction step
This optional keyword expects a real. Default value: 8.0000000000000004E-01
TEMPERATURE
TEMPERATURE 0.5
Highest temperature to be used (in units of the maximum cost of a non-zero 2D block)
This optional keyword expects a real. Default value: 5.0000000000000000E-01
TOLERANCE
TOLERANCE 0.01
If the found distribution is within a fraction of the theoretical optimal one, the optimization stops
This optional keyword expects a real. Default value: 2.0000000000000000E-02
SWAP_PROBABILITY
SWAP_PROBABILITY 0.8
Probability of a col/row assignment swap
This optional keyword expects a real. Default value: 9.0000000000000002E-01
OPT_TARGET
OPT_TARGET PERFECT_BALANCE
The aim of the MC optimization
This optional keyword expects a keyword. Default value: SMALLEST_MAXIMUM
valid keywords:
  • SMALLEST_MAXIMUM: minimize the maximum cost
  • PERFECT_BALANCE: minimize the deviance from the average


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