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 |

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:

\[ q_{lm}(i) = \frac{1}{N_b(i)} \Sigma_{j=1}^{N_b(i)} Y_{lm}(r_{ij}) \]

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

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

- src/include/internal/bop.hpp