Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
MOTION /
PINT /
HELIUM /
WORM
ALLOW_OPEN {Logical} |
|
Enable bosonic exchange sampling [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
CENTROID_DRMAX {Real} |
|
Maximum displacement allowed for the centroid moves [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
CENTROID_WEIGHT {Integer} |
|
Absolute weight of the centroid move [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
CRAWL_REPETITION {Integer} |
|
Number of repeated crawl moves [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
CRAWL_WEIGHT {Integer} |
|
Absolute weight of the crawl bwd/fwd moves (both) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
HEAD_TAIL_WEIGHT {Integer} |
|
Absolute weight of the head/tail moves (both) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
MAX_OPEN_CYCLES {Integer} |
|
If > 0 then reset positions and permutations to the previous closed state if staying more than this amount of MC cycles in open state to avoid staying trapped in open state for too long. Use with caution as it can potentially introduce a bias in the sampling. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
OPEN_CLOSE_SCALE {Real} |
|
Open/Close acceptance adjustment parameter [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
OPEN_CLOSE_WEIGHT {Integer} |
|
Absolute weight of the open/close move [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
SHOW_STATISTICS {Logical} |
|
Show sampling statistics in output [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
STAGING_L {Integer} |
|
From 2 up to max. L-1 beads will be moved [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
5 |
STAGING_WEIGHT {Integer} |
|
Absolute weight of the staging move [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
30 |
SWAP_WEIGHT {Integer} |
|
Absolute weight of the crawl move [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
Back to the main page of this manual or the CP2K home page | (Last update: 21.3.2023) |