ColumnBundleTransform Class Reference

Handle transformation of ColumnBundles upon symmetry operations. More...

#include <ColumnBundleTransform.h>

Classes
struct	BasisWrapper

Public Member Functions
	ColumnBundleTransform (const vector3<> &kC, const Basis &basisC, const vector3<> &kD, const BasisWrapper &basisDwrapper, int nSpinor, const SpaceGroupOp &sym, int invert, const matrix3< int > &super=matrix3< int >(1, 1, 1))
	ColumnBundleTransform (const ColumnBundleTransform &)=delete
ColumnBundleTransform &	operator= (const ColumnBundleTransform &)=delete
void	scatterAxpy (complex alpha, const ColumnBundle &C_C, int bC, ColumnBundle &C_D, int bD) const
	scatter-accumulate a single column
void	gatherAxpy (complex alpha, const ColumnBundle &C_D, int bD, ColumnBundle &C_C, int bC) const
	gather-accumulate a single column
void	scatterAxpy (complex alpha, const ColumnBundle &C_C, ColumnBundle &C_D, int bDstart, int bDstep) const
	scatter-accumulate all columns of C_C
void	gatherAxpy (complex alpha, const ColumnBundle &C_D, int bDstart, int bDstep, ColumnBundle &C_C) const
	gather-accumulate all columns of C_C
std::vector< matrix >	transformVdagC (const std::vector< matrix > &VdagC_C, int iSym) const

Friends
class	WannierMinimizer

Detailed Description

Handle transformation of ColumnBundles upon symmetry operations.

Constructor & Destructor Documentation

ColumnBundleTransform()

ColumnBundleTransform::ColumnBundleTransform	(	const vector3<> &	kC,
		const Basis &	basisC,
		const vector3<> &	kD,
		const BasisWrapper &	basisDwrapper,
		int	nSpinor,
		const SpaceGroupOp &	sym,
		int	invert,
		const matrix3< int > &	super = matrix3< int >(1, 1, 1)
	)

Define transformations between basis/k 'C' indexed continuously and basis/k 'D' indexed discontinuously i.e. scatter will occur from C to D, whereas gather will occur from D to C. The D basis is wrapped so that a lookup table generated during construction can be reused if many transformations to a common D are required. The symmetry operation sym is in covariant lattice coordinates, and explicit k-point inversion is specified by invert = +/- 1. Optionally, super specifies a transform to a supercell (D corresponds to a supercell of C); columnbundles will however not be automatically re-normalized for the supercell Note that the transformation is kD = kC * sym * invert * super + offset (where offset is determined automatically). If the ColumnBundles are spinorial (nSpinor=2), corresponding spin-space transformations will also be applied

Member Function Documentation

transformVdagC()

std::vector<matrix> ColumnBundleTransform::transformVdagC	(	const std::vector< matrix > &	VdagC_C,
		int	iSym
	)		const

Transform psp projection VdagC_C to VdagC_D. Need iSym for spherical and atom transformations. Does not support supercell transformations.

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

• electronic/ColumnBundleTransform.h