occ::mults::SymmetryMapping::UCMoleculeInfo Struct Reference

Information about how a UC molecule relates to its independent representative. More...

#include <crystal_optimizer.h>

Public Attributes
int	independent_idx = -1
	Which independent molecule this derives from.
Mat3	R_cart = Mat3::Identity()
	Cartesian rotation from symop.
Vec3	t_cart = Vec3::Zero()
	Cartesian translation from symop.

Detailed Description

Information about how a UC molecule relates to its independent representative.

Member Data Documentation

independent_idx

int occ::mults::SymmetryMapping::UCMoleculeInfo::independent_idx = -1

Which independent molecule this derives from.

R_cart

Mat3 occ::mults::SymmetryMapping::UCMoleculeInfo::R_cart = Mat3::Identity()

Cartesian rotation from symop.

t_cart

Vec3 occ::mults::SymmetryMapping::UCMoleculeInfo::t_cart = Vec3::Zero()

Cartesian translation from symop.

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

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