occ::mults::CrystalEnergy::MoleculeCache Struct Reference

Cached per-molecule data to avoid redundant recomputation. More...

#include <crystal_energy.h>

Public Attributes
Mat3	rotation
std::vector< Vec3 >	lab_atom_positions

Detailed Description

Cached per-molecule data to avoid redundant recomputation.

Member Data Documentation

lab_atom_positions

std::vector<Vec3> occ::mults::CrystalEnergy::MoleculeCache::lab_atom_positions

rotation

Mat3 occ::mults::CrystalEnergy::MoleculeCache::rotation

---

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

• /home/runner/work/occ/occ/include/occ/mults/crystal_energy.h