| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
MOTION /
PINT /
HELIUM /
RHO&RHO {Logical} |
|
| Whether or not to actually calculate densities (requires significant amount of memory, depending on the value of NBIN) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ATOM_NUMBER {Logical} |
|
| Atom number density | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
MIN_CYCLE_LENGTHS_ALL {Integer} ... |
|
| Density of all paths not shorter than the given length | |
| This keyword cannot be repeated and it expects a list of integers. |
MIN_CYCLE_LENGTHS_NON {Integer} ... |
|
| Density of non-winding paths not shorter than the given length | |
| This keyword cannot be repeated and it expects a list of integers. |
MIN_CYCLE_LENGTHS_WDG {Integer} ... |
|
| Density of winding paths not shorter than the given length | |
| This keyword cannot be repeated and it expects a list of integers. |
MOMENT_OF_INERTIA {Logical} |
|
| Moment of inertia density | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
NBIN {Integer} |
|
| Number of grid points in each direction for density binning | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
100 |
PROJECTED_AREA_2 {Logical} |
|
| Projected area squared density, A*A(r) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
WINDING_CYCLE_2 {Logical} |
|
| Winding number squared density, W^2(r) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
WINDING_NUMBER_2 {Logical} |
|
| Winding number squared density, W*W(r) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |