Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
LINRES /
CURRENT
&CURRENT {Logical} |
|
controls the activation of the induced current calculation [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. |
CHI_PBC {Logical} |
|
Calculate the succeptibility correction to the shift with PBC [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. |
COMMON_CENTER {Real} {Real} {Real} |
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The common center [Edit on GitHub] | |
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]
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FORCE_NO_FULL {Logical} |
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Avoid the calculation of the state dependent perturbation term, even if the orbital centers are set at Wannier centers or at Atom centers [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. |
GAUGE {Keyword} |
|
The gauge used to compute the induced current within GAPW. [Edit on GitHub] | |
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} |
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Build the gauge=atom using only the atoms within this radius. [Edit on GitHub] | |
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 [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
4 4 4 |
ORBITAL_CENTER {Keyword} |
|
The orbital center. [Edit on GitHub] | |
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). [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. |
SELECTED_STATES_ATOM_RADIUS {Real} |
|
Select all the states included in the given radius around each atoms in SELECTED_STATES_ON_ATOM_LIST. [Edit on GitHub] | |
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} |
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Indexes of the atoms for selecting the states to be used for the response calculations. [Edit on GitHub] | |
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. [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:
.TRUE. |
Back to the main page of this manual or the CP2K home page | (Last update: 24.3.2023) |