Section INIT

• Controls the initialization if the beads are not present

• Section path: CP2K_INPUT / MOTION / PINT / INIT

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • CENTROID_SPEED
  • LEVY_CORRELATED
  • LEVY_POS_SAMPLE
  • LEVY_SEED
  • LEVY_TEMP_FACTOR
  • RANDOMIZE_POS
  • VELOCITY_QUENCH
  • VELOCITY_SCALE

• Keyword descriptions

  CENTROID_SPEED
  	adds random velocity component to the centroid modes (useful to correct for the averaging out of the speed of various beads)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LEVY_CORRELATED
  	Use the same Levy path for all atoms, though with mass-dependent variances (might help at very low T)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LEVY_POS_SAMPLE
  	Sample bead positions assuming free particle behavior (performs a Levy random walk of length P around the classical position of each atom at the physical temperature defined in PINT%TEMP)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LEVY_SEED
  	LEVY_SEED <INTEGER>
  	Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1234

  LEVY_TEMP_FACTOR
  	Multiplicative correction factor for the temperature at which the Levy walk is performed (correction is due to the interactions that modify the spread of a free particle)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  RANDOMIZE_POS
  	add gaussian noise to the positions of the beads
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  VELOCITY_QUENCH
  	set the initial velocities to zero
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  VELOCITY_SCALE
  	scale initial velocities to the temperature given in MOTION%PINT%TEMP
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.