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
  • 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

  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