MIXING_FUNCTION |
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| MIXING_FUNCTION (E1+E2-LOG(E1/E2))
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| Specifies the mixing functional form in mathematical notation.
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| This required keyword expects a string |
VARIABLES |
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| VARIABLES x
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| 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.
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| This required keyword expects a list of words |
PARAMETERS |
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| PARAMETERS a b D
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| Defines the parameters of the functional form
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| This required keyword expects a list of words, and may repeat |
VALUES |
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| VALUES
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| Defines the values of parameter of the functional form
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| This required keyword expects a list of reals, and may repeat. Default unit: [internal_cp2k]. |
DX |
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| DX
| Parameter used for computing the derivative with the Ridders method.
| | This optional keyword expects a real. Default unit: [bohr], default value: 1.0000000000000001E-01
bohr | ERROR_LIMIT |
| | ERROR_LIMIT
| Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.
| | This optional keyword expects a real. Default value: 9.9999999999999998E-13
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