Back to the main page of this manual | Input reference of CP2K version 7.0 |
ATOMS {Word} {Word} | |
Defines the atomic kind involved in the generic potential [Edit] | |
This keyword cannot be repeated and it expects precisely 2 words. |
FUNCTION {String} | |
Specifies the functional form in mathematical notation. [Edit] | |
This keyword cannot be repeated and it expects precisely one string. |
PARAMETERS {Word} ... | |
Defines the parameters of the functional form [Edit] | |
This keyword can be repeated and it expects a list of words. |
RCUT {Real} | |
Defines the cutoff parameter of the generic potential [Edit] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+001 | |
Default unit: [angstrom] |
RMAX {Real} | |
Defines the upper bound of the potential. If not set the range is the full range generate by the spline [Edit] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default unit: [angstrom] |
RMIN {Real} | |
Defines the lower bound of the potential. If not set the range is the full range generate by the spline [Edit] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default unit: [angstrom] |
UNITS {Word} ... | |
Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit. [Edit] | |
This keyword can be repeated and it expects a list of words. |
VALUES {Real} ... | |
Defines the values of parameter of the functional form [Edit] | |
This keyword can be repeated and it expects a list of reals. | |
Default unit: [internal_cp2k] |
VARIABLES {Word} ... | |
Defines the variable of the functional form. [Edit] | |
This keyword cannot be repeated and it expects a list of words. |
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