Section WORM

• Enables sampling via the canonical worm algorithm adapted from Bonisegni

• Section path: CP2K_INPUT / MOTION / PINT / HELIUM / WORM

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ALLOW_OPEN
  • CENTROID_DRMAX
  • CENTROID_WEIGHT
  • CRAWL_REPETITION
  • CRAWL_WEIGHT
  • HEAD_TAIL_WEIGHT
  • MAX_OPEN_CYCLES
  • OPEN_CLOSE_SCALE
  • OPEN_CLOSE_WEIGHT
  • SHOW_STATISTICS
  • STAGING_L
  • STAGING_WEIGHT
  • SWAP_WEIGHT

• Keyword descriptions

  ALLOW_OPEN
  	ALLOW_OPEN {Logical}
  	Enable bosonic exchange sampling
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  CENTROID_DRMAX
  	CENTROID_DRMAX {Real}
  	Maximum displacement allowed for the centroid moves
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001

  CENTROID_WEIGHT
  	CENTROID_WEIGHT {Integer}
  	Absolute weight of the centroid move
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  CRAWL_REPETITION
  	CRAWL_REPETITION {Integer}
  	Number of repeated crawl moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4

  CRAWL_WEIGHT
  	CRAWL_WEIGHT {Integer}
  	Absolute weight of the crawl bwd/fwd moves (both)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  HEAD_TAIL_WEIGHT
  	HEAD_TAIL_WEIGHT {Integer}
  	Absolute weight of the head/tail moves (both)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  MAX_OPEN_CYCLES
  	MAX_OPEN_CYCLES {Integer}
  	If > 0 then reset positions and permutations to the previous closed state if staying more than this amount of MC cycles in open state to avoid staying trapped in open state for too long. Use with caution as it can potentially introduce a bias in the sampling.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  OPEN_CLOSE_SCALE
  	OPEN_CLOSE_SCALE {Real}
  	Open/Close acceptance adjustment parameter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  OPEN_CLOSE_WEIGHT
  	OPEN_CLOSE_WEIGHT {Integer}
  	Absolute weight of the open/close move
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  SHOW_STATISTICS
  	SHOW_STATISTICS {Logical}
  	Show sampling statistics in output
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  STAGING_L
  	STAGING_L {Integer}
  	From 2 up to max. L-1 beads will be moved
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  STAGING_WEIGHT
  	STAGING_WEIGHT {Integer}
  	Absolute weight of the staging move
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30

  SWAP_WEIGHT
  	SWAP_WEIGHT {Integer}
  	Absolute weight of the crawl move
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10