Class Scine::Utils::Dftd3::Dftd3¶
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class
Dftd3¶ A class calculating D3 semi-classical dispersion corrections (with BJ damping) for energies and gradients.
This class uses a default constructor. The calculations are initialized by the initialize function. Simple calculations are done using the calculate function, to which you can pass the required derivative level.
References:
J. Chem. Phys. 132, 154104, (2010) (Description D3)
J. Comput. Chem. 32, 1456, (2011) (Description of BJ damping function)
Developer Info:
The assignment of some functions as public is based on the fact that they are needed for the non-bonded interactions in the molecular mechanics library.
Public Functions
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void
initialize(AtomCollection atomCollection, double a1, double s8, double a2)¶ The initialize function needs to be called before a calculation as a set-up.
The meaning of the three Grimme D3 parameters can be found in the aformentioned reference.
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double
getEnergy()¶ Getter for the D3 energy.
- Return
double
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GradientCollection
getGradients()¶ Getter for the D3 gradients.
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std::vector<Dftd3Atom>
getStructure()¶ Getter for the structure in the format of a vector of Dftd3Atoms.
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void
calculate(derivativeType d)¶ This function needs to be called to do a D3 dispersion correction calculation.
- Parameters
d: derivative type, up to which will be calculated (either none or first).
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double
calculateC6Coefficient(Dftd3Atom atom1, Dftd3Atom atom2)¶ Calculates C6 coefficient for one atom pair.
- Return
double
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double
calculateC8Coefficient(Dftd3Atom atom1, Dftd3Atom atom2, double c6)¶ Calculates C8 coefficient for one atom pair.
- Return
double
- Parameters
C6: coefficient for that atom pair.
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double
getR0(int atom1Index, int atom2Index)¶ Getter for the pair cutoff radius R0 for one atom pair.
- Return
double
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Eigen::MatrixXd
getC6Matrix() const¶ Getter for the matrix of all C6 coefficients.
- Return
Eigen::MatrixXd