| Back to the main page of this manual | Input reference of CP2K version 4.1 (Revision svn:17462) |
| MATRICES_FILE_NAME {String} | |
| Filename containig the raw matrices from https://epfl-cosmo.github.io/gle4md/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:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 5.10.2016) |