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DX <REAL> | |
Parameter used for computing the derivative with the Ridders method. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-01 | |
Default unit: [bohr] |
ENERGY_FUNCTION (E1+E2-LOG(E1/E2)) | |
Specifies the functional form of the collective variable in mathematical notation. | |
This required keyword cannot be repeated and it expects precisely one string. |
ERROR_LIMIT <REAL> | |
Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-12 |
PARAMETERS A B D | |
Defines the parameters of the functional form | |
This required keyword can be repeated and it expects a list of words. |
UNITS ANGSTROM EV*ANGSTROM^-1 ANGSTROM^1 K | |
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. | |
This optional keyword can be repeated and it expects a list of words. |
VALUES | |
Defines the values of parameter of the functional form | |
This required keyword can be repeated and it expects a list of reals. | |
Default unit: [internal_cp2k] |
VARIABLES X | |
Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list. | |
This required keyword cannot be repeated and it expects a list of words. |
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