GLE

References: Ceriotti2009, Ceriotti2009b

paramameters of the gle thermostat. This section can be generated from https://gle4md.org/index.html?page=matrix. [Edit on GitHub]

Subsections

• RNG_INIT
• S
• THERMOSTAT_ENERGY

Keywords

• A_LIST

• A_SCALE

• C_LIST

• NDIM

Keyword descriptions

A_LIST

Type: real[ ]
Default: [internal_cp2k]
Repeatable: yes
Usage: A_LIST real real real

Description: A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.a centered on w_0=40 cm^-1. [Edit on GitHub]

A_SCALE

Type: real
Default: 1.00000000E+000 [ps^-1]
Usage: A_SCALE 0.5

Description: scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system). [Edit on GitHub]

C_LIST

Type: real[ ]
Default: [K_e]
Repeatable: yes
Usage: C_LIST real real real

Description: C matrix [Edit on GitHub]

NDIM

Type: integer
Default: 5
Usage: NDIM 6

Description: Size of the gle matrix [Edit on GitHub]