Simulation grid descriptor. More...

#include <GridInfo.h>

Public Types
enum	LatticeType { Manual , Triclinic , Monoclinic , Orthorhombic , Tetragonal , Rhombohedral , Hexagonal , Cubic }

enum	LatticeModification { Simple , BodyCentered , BaseCentered , FaceCentered }

enum	PlanType { PlanForward , PlanInverse , PlanForwardInPlace , PlanInverseInPlace , PlanRtoC , PlanCtoR }

Public Member Functions
void	update ()
	Update the grid information on changing the lattice vectors.

void	printLattice ()
	Print the lattice vectors.

void	printReciprocalLattice ()
	Print the reciprocal lattice vectors.

void	setLatticeVectors ()
	Set lattice vectors based on lattice type, modification and parameters above.

void	initialize (bool skipHeader=false, const std::vector< SpaceGroupOp > sym=std::vector< SpaceGroupOp >(1, SpaceGroupOp()))

fftw_plan	getPlan (PlanType planType, int nThreads) const

vector3< int >	wrapGcoords (const vector3< int > iG) const
	< wrap negative G-indices to the positive side

int	fullRindex (const vector3< int > iR) const
	< Index into the full real-space box:

int	fullGindex (const vector3< int > iG) const
	< Index into the full reciprocal-space box:

int	halfGindex (const vector3< int > iG) const
	< Index into the half-reduced reciprocal-space box:

Public Attributes
enum GridInfo::LatticeType	latticeType

enum GridInfo::LatticeModification	latticeModification

double	a

double	b

double	c

double	alpha

double	beta

double	gamma
	lattice specified by type, modification and standard side lengths, angles in degrees

vector3	lattScale
	Remember lattice scale specified at input (Note R always includes scale, once latt-scale has processed)

matrix3	R
	directly specified lattice vectors

double	Gmax
	radius of wavefunction G-sphere, whole density sphere (double the radius) must be inscribable within the FFT box

double	GmaxRho
	if non-zero, override the FFT box inscribable sphere radius

vector3< int >	S
	sample points in each dimension (if 0, will be determined automatically based on Gmax)

double	detR
	cell volume

matrix3	RT

matrix3	RTR

matrix3	invR

matrix3	invRT

matrix3	invRTR
	various combinations of lattice-vectors

matrix3	G

matrix3	GT

matrix3	GGT

matrix3	invGGT
	various combinations of reciporcal lattice-vectors

double	dV
	volume per grid point

vector3	h [3]
	real space sample vectors

int	nr
	position space grid count = S[0]S[1]S[2]

int	nG
	reciprocal lattice count = S[0]S[1](S[2]/2+1) [on account of using r2c and c2r ffts]

double	dGradial
	recommended spacing of radial G functions

double	GmaxSphere
	recommended maximum G-vector for radial functions for the wavefunction sphere

double	GmaxGrid
	recommended maximum G-vector for radial functions for the density grid

int	irStart

int	irStop

int	iGstart

int	iGstop

cufftHandle	planZ2Z
	CUFFT plan for all the complex transforms.

cufftHandle	planD2Z
	CUFFT plan for R -> G.

cufftHandle	planZ2D
	CUFFT plan for G -> R.

Static Public Attributes
static const double	maxAllowedStrain
	maximum strain allowed when updating lattice vectors and using update()

Detailed Description

Simulation grid descriptor.

To setup a simulation grid, create a blank GridInfo object, set the public data members S and R, and call initialize().

This sets up all the auxilliary grid information, and a bunch of shared utilities such as a random number generator, plans for Fourier transforms etc.

Member Enumeration Documentation

◆ LatticeType

enum GridInfo::LatticeType

Enumerator
Manual	Directly specify R.

◆ PlanType

enum GridInfo::PlanType

Enumerator
PlanForward	Forward complex transform.
PlanInverse	Inverse complex transform.
PlanForwardInPlace	Forward in-place complex transform.
PlanInverseInPlace	Inverse in-place complex transform.
PlanRtoC	Real to complex transform.
PlanCtoR	Complex to real transform.

Member Function Documentation

◆ initialize()

void GridInfo::initialize	(	bool	skipHeader = `false`,
		const std::vector< SpaceGroupOp >	sym = `std::vector< SpaceGroupOp >(1, SpaceGroupOp())`
	)

Initialize the dependent quantities below. If S is specified and is too small for the given Gmax, the call will abort. If skipHeader=true, the "initializing the grid" banner will be supressed (useful for auxiliary grids in calculation) If sym is specified, then auto-computed S will be ensured commensurate with those symmetries

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

core/GridInfo.h

Public Types

Public Member Functions