Symmetry detection and symmetrization of various quantities. More...

#include <Symmetries.h>

Public Member Functions
void	setup (const Everything &everything)
	Phase 1 of setup which computes/checks lattice+basis symmetries.

void	setupMesh ()
	Phase 2 of setup which computes / checks FFTbox and k-mesh dependent symmetries.

std::vector< QuantumNumber >	reduceKmesh (const std::vector< QuantumNumber > &qnums) const
	Reduce a k-point mesh (and remember its inversion symmetry property in kpointInvertList)

void	symmetrize (ScalarField &) const
	symmetrize a scalar field

void	symmetrize (ScalarFieldTilde &) const
	symmetrize a scalar field

void	symmetrize (complexScalarFieldTilde &) const
	symmetrize a scalar field

void	symmetrize (struct IonicGradient &) const
	symmetrize forces

void	symmetrizeSpherical (matrix &, const class SpeciesInfo *specie) const
	symmetrize matrices in Ylm basis per atom of species sp (accounting for atom maps)

const std::vector< SpaceGroupOp > &	getMatrices () const
	directly access the symmetry matrices (in lattice coords)

const std::vector< matrix > &	getSphericalMatrices (int l, bool relativistic) const
	directly access the symmetry matrices (in Ylm or spin-angle basis at specified l, depending on relativistic)

const std::vector< int > &	getKpointInvertList () const
	direct access to inversion property of symmetry group (see kpointInvertList)

const std::vector< std::vector < std::vector< int > > > &	getAtomMap () const
	direct access to mapping of each atom under each symmetry matrix (index order species, atom, symmetry)

void	printKmap (FILE *fp) const
	print the k-point map (cached in kmap)

Static Public Member Functions
static matrix	getSpinorRotation (const matrix3<> &rot)

Public Attributes
SymmetryMode	mode
	Symmetry mode (none, automatic or manual)

Detailed Description

Symmetry detection and symmetrization of various quantities.

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

Public Member Functions