Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
EXCITED_STATES
&EXCITED_STATES {Logical} |
|
Controls the activation of the excited states [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DEBUG_FORCES {Logical} |
|
Activate printing of intermediate forces in excited state force calculations. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OVERLAP_DELTAT {Logical} |
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Keyword for the computation of the overlap matrix between two consecutive time steps. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
STATE {Integer} |
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Excited state to be used in calculation. Negative values indicate state following. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
XC_KERNEL_METHOD {Keyword} |
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Method to evaluate XC Kernel contributions to forces [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
BEST_AVAILABLE |
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List of valid keywords:
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Back to the main page of this manual or the CP2K home page | (Last update: 7.6.2023) |