Section GLE

• paramameters of the gle thermostat. This section can be generated from https://gle4md.org/index.html?page=matrix

• Section path: CP2K_INPUT / MOTION / MD / SHELL / THERMOSTAT / GLE

• This section cannot be repeated.

• This section cites the following references: [Ceriotti2009] [Ceriotti2009b]

• Subsections

  • RNG_INIT
  • S
  • THERMOSTAT_ENERGY

• Keywords

  • A_LIST
  • A_SCALE
  • C_LIST
  • NDIM

• Keyword descriptions

  A_LIST
  	A_LIST {Real} ... or a range {Real}..{Real}
  	A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.
  	This keyword can be repeated and it expects a list of reals.
  	Default unit: [internal_cp2k]

  A_SCALE
  	A_SCALE {Real}
  	scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Default unit: [ps^-1]

  C_LIST
  	C_LIST {Real} ... or a range {Real}..{Real}
  	C matrix
  	This keyword can be repeated and it expects a list of reals.
  	Default unit: [K_e]

  NDIM
  	NDIM {Integer}
  	Size of the gle matrix
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5