chill::QlmAtom Struct Reference

This is the local orientational bond order parameter $q_{lm}$, of length $2l+1$. More...

#include <bop.hpp>

Collaboration diagram for chill::QlmAtom:

Data Fields
std::vector< YlmAtom >	ptq

Detailed Description

This is the local orientational bond order parameter $q_{lm}$, of length $2l+1$.

This complex vector is averaged over the four nearest neighbours, according to the following equation:

$$q_{lm}(i)=\frac{1}{N_b(i)}{\mathrm{\Sigma }}_{j=1}^{N_b(i)}{Y}_{lm}(r_{ij})$$

Here, $N_b(i)=4$ is the number of nearest neighbours for the molecule $i$. This struct contains specifically:

• A complex vector of length $2l+1$, calculated according to the equation above

Definition at line 169 of file bop.hpp.

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The documentation for this struct was generated from the following file:

• src/include/internal/bop.hpp