Section WORM

• Enables sampling with the worm algorithm by Bonisegni

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ATOM
  • CENTROID_MOVE_DRMAX
  • CENTROID_MOVE_FREQ
  • COORD
  • G-SECTOR_MOVE
  • G-SECTOR_MOVE_REP
  • HEAD_TAIL_MOVE_LMAX
  • OPEN_CLOSE_MOVE_C
  • OPEN_CLOSE_MOVE_LMAX
  • STAGING_MOVE_L
  • STAGING_MOVE_REP
  • SWAP_MOVE_LMAX
  • WRITE

• Keyword descriptions

  ATOM
  	ATOM {Integer} ...
  	WORM ATOM
  	This keyword can be repeated and it expects a list of integers.

  CENTROID_MOVE_DRMAX
  	CENTROID_MOVE_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_MOVE_FREQ
  	CENTROID_MOVE_FREQ {Integer}
  	Moves are performed each CENTROID_MOVE_FREQ steps
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  COORD
  	COORD {Real} ...
  	WORM ATOM COORDINATES
  	This keyword can be repeated and it expects a list of reals.

  G-SECTOR_MOVE
  	G-SECTOR_MOVE {Logical}
  	Switch on/off G-sector moves, i.e.,switch on/off bosonic symmetry
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  G-SECTOR_MOVE_REP
  	G-SECTOR_MOVE_REP {Integer}
  	Repetitions of G-sector moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  HEAD_TAIL_MOVE_LMAX
  	HEAD_TAIL_MOVE_LMAX {Integer}
  	1 to HEAD_TAIL_MOVE_LMAX-1 beadswill be moved in head/tail moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

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

  OPEN_CLOSE_MOVE_LMAX
  	OPEN_CLOSE_MOVE_LMAX {Integer}
  	1 to OPEN_CLOSE_MOVE_LMAX-1 beadswill be moved in Open/Close moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  STAGING_MOVE_L
  	STAGING_MOVE_L {Integer}
  	L-1 beads will be moved
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  STAGING_MOVE_REP
  	STAGING_MOVE_REP {Integer}
  	Number of repetitions for staging moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  SWAP_MOVE_LMAX
  	SWAP_MOVE_LMAX {Integer}
  	1 to SWAP_MOVE_LMAX-1 beadswill be moved in Swap moves
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  WRITE
  	WRITE {Logical}
  	Switch on/off writingstatistics of the different moves
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.