| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
MOTION /
PINT /
PIGLETMATRICES_FILE_NAME {String} |
|
| Filename containig the raw matrices from https://gle4md.org/index.html?page=matrix | |
| This keyword cannot be repeated and it expects precisely one string. | |
Default value:
PIGLET.MAT |
NEXTRA_DOF {Integer} |
|
| Number of extra degrees of freedom to ensure markovian dynamics | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
SMATRIX_INIT {Keyword} |
|
| Select algorithm to initialize piglet S-matrices | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CHOLESKY |
|
List of valid keywords:
|
THERMOSTAT_ENERGY {Real} |
|
| Thermostat energy for conserved quantity. Only useful in restart files. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |