| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
DENSITY_FITTINGGCUT {Real} |
|
| Cutoff for charge fit in G-space. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.44948974E+000 |
MIN_RADIUS {Real} |
|
| Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.64588604E-001 |
|
Default unit:
[angstrom]
|
NUM_GAUSS {Integer} |
|
| Specifies the numbers of gaussian used to fit the QM density for each atomic site. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
PFACTOR {Real} |
|
| Specifies the progression factor for the gaussian exponent for each atomic site. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.50000000E+000 |
RADII {Real} ... |
|
| Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section. | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default unit:
[angstrom]
|
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |