Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
LINRES /
CURRENT
&CURRENT {Logical} |
|
controls the activation of the induced current calculation | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CHI_PBC {Logical} |
|
Calculate the succeptibility correction to the shift with PBC | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
COMMON_CENTER {Real} {Real} {Real} |
|
The common center | |
This keyword cannot be repeated and it expects precisely 3 reals. | |
Default values:
0.00000000E+000 0.00000000E+000 0.00000000E+000 |
|
Default unit:
[angstrom]
|
FORCE_NO_FULL {Logical} |
|
Avoid the calculation of the state dependent perturbation term, even if the orbital centers are set at Wannier centers or at Atom centers | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
GAUGE {Keyword} |
|
The gauge used to compute the induced current within GAPW. | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
R_AND_STEP_FUNCTION |
|
List of valid keywords:
|
GAUGE_ATOM_RADIUS {Real} |
|
Build the gauge=atom using only the atoms within this radius. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E+000 |
|
Default unit:
[angstrom]
|
NBOX {Integer} {Integer} {Integer} |
|
How many boxes along each directions | |
This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
4 4 4 |
ORBITAL_CENTER {Keyword} |
|
The orbital center. | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
WANNIER |
|
List of valid keywords:
|
RESTART_CURRENT {Logical} |
|
Restart the induced current density calculation from a previous run (not working yet). | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
SELECTED_STATES_ATOM_RADIUS {Real} |
|
Select all the states included in the given radius around each atoms in SELECTED_STATES_ON_ATOM_LIST. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E+000 |
|
Default unit:
[angstrom]
|
SELECTED_STATES_ON_ATOM_LIST {Integer} ... or a range {Integer}..{Integer} |
|
Indexes of the atoms for selecting the states to be used for the response calculations. | |
This keyword can be repeated and it expects a list of integers. |
USE_OLD_GAUGE_ATOM {Logical} |
|
Use the old way to compute the gauge. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |