HeatKernel¶
This is an introduction to the HeatKernel class. We write a small overarching summary of the class where we define the algorithm/equation/structure reasoning for having this class or where it fits with the rest of the code.
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template<int D>
class HeatKernel : public mrcpp::GaussExp<1>¶ Heat kernel in \( \mathbb R^D \).
In $\mathbb R^D$ the heat kernel has the form
\[ K_t(x) = \frac 1{ (4 \pi t)^{D/2} } \exp \left( - \frac{ |x|^2 }{4t} \right) , \quad x \in \mathbb R^D \text{ and } t > 0 . \]Public Functions
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double calcCoulombEnergy() const¶
Note
Each Gaussian must be normalized to unit charge \( c = (\alpha/\pi)^{D/2} \) for this to be correct!
- Returns:
Coulomb repulsion energy between all pairs in GaussExp, including self-interaction
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double calcCoulombEnergy() const¶