IonInfo Class Reference

Container class for ionic system: collection of species, each with several atoms. More...

#include <IonInfo.h>

Public Types
enum	IonWidthMethod { IonWidthEcut, IonWidthFFTbox, IonWidthManual }
	Method for determining ion charge width. More...

Public Member Functions
void	setup (const Everything &)
void	printPositions (FILE *) const
bool	checkPositions () const
	check for overlapping atoms, return true if okay
double	getZtot () const
	get total Z of all species and atoms
void	update (class Energies &)
	Update Vlocps, rhoIon, nChargeball, nCore and the energies dependent only on ionic positions.
double	ionicEnergyAndGrad (IonicGradient &forces) const
	Return the total (free) energy and calculate the ionic gradient (forces)
double	EnlAndGrad (const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) const
void	augmentOverlap (const ColumnBundle &Cq, ColumnBundle &OCq, std::vector< matrix > *VdagCq=0) const
	Accumulate pseudopotential dependent contribution to the overlap in OCq.
void	augmentDensityInit () const
	initialize density augmentation
void	augmentDensitySpherical (const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq) const
	calculate density augmentation in spherical functions
void	augmentDensityGrid (ScalarFieldArray &n) const
	propagate from spherical functions to grid
void	augmentDensityGridGrad (const ScalarFieldArray &E_n, IonicGradient *forces=0) const
	propagate grid gradients to spherical functions
void	augmentDensitySphericalGrad (const QuantumNumber &qnum, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) const
	propagate spherical function gradients to wavefunctions
void	project (const ColumnBundle &Cq, std::vector< matrix > &VdagCq, matrix *rotExisting=0) const
void	projectGrad (const std::vector< matrix > &HVdagCq, const ColumnBundle &Cq, ColumnBundle &HCq) const
size_t	rhoAtom_nMatrices () const
	Compute U corrections (DFT+U in the simplified rotationally-invariant scheme [Dudarev et al, Phys. Rev. B 57, 1505]) More...
void	rhoAtom_initZero (std::vector< matrix > &rhoAtom) const
	initialize matrices of appropriate size to zero
void	rhoAtom_calc (const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, std::vector< matrix > &rhoAtom) const
	compute atomic density matrices
double	rhoAtom_computeU (const std::vector< matrix > &rhoAtom, std::vector< matrix > &U_rhoAtom) const
	compute U energy and gradient w.r.t atomic density matrices
void	rhoAtom_grad (const ColumnBundle &Cq, const std::vector< matrix > &U_rhoAtom, ColumnBundle &HCq) const
	propagate U_rhoAtom to wavefunction gradient (per k-point to enable band structure)
void	rhoAtom_forces (const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, const std::vector< matrix > &U_rhoAtom, IonicGradient &forces) const
	propagate U_rhoAtom to forces
void	rhoAtom_getV (const ColumnBundle &Cq, const std::vector< matrix > &U_rhoAtom, std::vector< ColumnBundle > &Opsi, std::vector< matrix > &M) const
	get DFT+U Hamiltonian basis (atomic orbitals) and matrices
matrix	rHcommutator (const ColumnBundle &Y, int iDir, const matrix &YdagHY) const
	Expectation value of [r_iDir,H] = D_iDir + nonlocal corrections.
int	nAtomicOrbitals () const
	Get total number of atomic orbitals.
ColumnBundle	getAtomicOrbitals (int q, bool applyO, int extraCols=0) const
	Get all atomic orbitals of a given state number q, optionally with operator O pre-applied (with room for extra columns if specified)

Public Attributes
std::vector< std::shared_ptr < SpeciesInfo > >	species
	list of ionic species
std::vector< string >	pspFilenamePatterns
	list of wildcards for pseudopotential sets
CoordsType	coordsType
	coordinate system for ionic positions etc.
ForcesOutputCoords	forcesOutputCoords
	coordinate system to print forces in
coreOverlapCheck	coreOverlapCondition
bool	vdWenable
	Check method used for determining whether pseudopotential cores overlap. More...
double	vdWscale
	If non-zero, override the default scale parameter.
IonicGradient	forces
	forces at current atomic positions
matrix3	stress
	stresses at current lattice geometry in Eh/a0^3 (only calculated if optimizing lattice or dumping stress)
ScalarFieldTilde	Vlocps
	Net local pseudopotential.
ScalarFieldTilde	rhoIon
	Total ionic charge density (with width ionWidth, used for interactions with fluid)
ScalarFieldTilde	nChargeball
	Extra electron density around ionic cores to keep fluid out (DEPRECATED)
ScalarField	nCore
	Core electron density for partial (nonlinear) core correction.
ScalarField	tauCore
	Model for the KE density of the core (TF+vW applied to nCore) (used by meta-GGAs)
enum IonInfo::IonWidthMethod	ionWidthMethod
	method for determining ion charge width
double	ionWidth
	width for gaussian representation of nuclei
bool	shouldPrintForceComponents

Detailed Description

Container class for ionic system: collection of species, each with several atoms.

Member Enumeration Documentation

enum IonInfo::IonWidthMethod

Method for determining ion charge width.

Enumerator
IonWidthEcut	determine ion width from Ecut
IonWidthFFTbox	determine ion width from grid spacing
IonWidthManual	manually specify the ion width

Member Function Documentation

double IonInfo::EnlAndGrad	(	const QuantumNumber &	qnum,
		const diagMatrix &	Fq,
		const std::vector< matrix > &	VdagCq,
		std::vector< matrix > &	HVdagCq
	)		const

Return the non-local pseudopotential energy due to a single state. Optionally accumulate the corresponding electronic gradient in HCq and ionic gradient in forces

size_t IonInfo::rhoAtom_nMatrices

(

)

const

Compute U corrections (DFT+U in the simplified rotationally-invariant scheme [Dudarev et al, Phys. Rev. B 57, 1505])

number of matrices in rhoAtom array

Member Data Documentation

bool IonInfo::vdWenable

Check method used for determining whether pseudopotential cores overlap.

whether vdW pair-potential corrections are enabled

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

• electronic/IonInfo.h