Class Scine::Utils::Dftd3::Dftd3Parameters¶
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class
Dftd3Parameters
¶ A class handling the parameters involved in the calculation of D3 energies and gradients.
Most parameters in this method are static constexpr because they stay the same for all D3 methods. The parameters a1, s8 and a2 are specified by the user. One set of parameters, the reference pairs used to calculate the C6 coefficients, are outsourced to the Dftd3ReferencePairs class, because it involves a very large number of values.
Public Functions
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Dftd3Parameters
()¶ Default constructor.
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Dftd3Parameters
(double a1, double s8, double a2)¶ Constructor that allows for passing a1, s8 and a2 parameters.
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~Dftd3Parameters
()¶ Default destructor.
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double
getCovalentRadius
(ElementType elementType)¶ Getter for a covalent radius for a given element type.
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double
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double
getK1
()¶ Getter for the k1 parameter.
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double
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double
getK3
()¶ Getter for the k3 parameter.
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double
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const std::array<std::array<double, 3>, 25> &
getReferencePairs
(ElementType elementType1, ElementType elementType2)¶ Getter for reference pairs for one atom pair.
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const std::array<std::array<double, 3>, 75>& An 75 x 3 array which contains all the reference pairs for the atom pair consisting of element type 1 and element type 2. Some of the reference pairs are just placeholders.
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double
getR2r4
(ElementType elementType)¶ Getter for the r2r4 parameter for a given element type.
The name r2r4 is copied from Grimme's implementation of D3. It refers to the square root of the value Q, with Q being defined in Eq.(9) of J. Chem. Phys. 132, 154104, (2010).
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double
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double
getA1
()¶ Getter for the a1 parameter.
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double
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double
getS8
()¶ Getter for the s8 parameter.
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double
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double
getA2
()¶ Getter for the a1 parameter.
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double
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