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 ()

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 std::vector< matrix > dVdagCqL=0, const std::vector< matrix > dVdagCqR=0) const
	calculate density augmentation in spherical functions. Parameters dVdagCqL and/or dVdagCqR are needed for perturbation theory.

void	augmentDensityGrid (ScalarFieldArray &n) const
	propagate from spherical functions to grid

void	augmentDensityGridGrad (const ScalarFieldArray &E_n, IonicGradient forces=0, matrix3<> Eaug_RRT=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	setE_nAug (const std::vector< matrix > E_nAug)

const std::vector< matrix >	getE_nAug ()

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, matrix3<> *EU_RRT) const
	propagate U_rhoAtom to forces (and optionally stress)

matrix	rHcommutator (const ColumnBundle &Y, int iDir, const matrix &YdagHY) const
	Expectation value of [r_iDir,H] = D_iDir + nonlocal corrections.

vector3< matrix >	rHcommutator (const ColumnBundle &Y1, const ColumnBundle &Y2, const matrix &H12) const

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)

void	pairPotentialsAndGrad (class Energies ener=0, IonicGradient forces=0, matrix3<> *E_RRT=0) const
	Compute all pair-potential terms in the energy, forces or lattice derivative (E_RRT) (electrostatic, and optionally vdW)

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...

VDWstyle	vdWstyle
	style of vdW correction for ions in electronic system (not used for fluid coupling)

double	vdWscale
	If non-zero, override the default scale parameter.

double	ljOverride
	If non-zero, replace electronic DFT with LJ pair potential with rCut=ljOverride (for testing geometry optimization and dynamics algorithms only)

std::vector< IonicGaussianPotential >	ionicGaussianPotentials
	External Gaussian potentials and forces on atoms.

IonicGradient	forces
	forces at current atomic positions in latice coordinates

matrix3	stress
	stresses at current lattice geometry in Eh/a0^3 (only calculated if optimizing lattice or dumping stress)

bool	computeStress
	flag to control whether ionicEnergyAndGrad() computes the stress tensor in addition to forces

diagMatrix	thermostat
	optional thermostat internal degrees of freedom used for IonicDynamics

diagMatrix	barostat
	optional barostat internal degrees of freedom used for IonicDynamics

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

◆ IonWidthMethod

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

◆ EnlAndGrad()

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

◆ ionicEnergyAndGrad()

double IonInfo::ionicEnergyAndGrad ( )

Return the total (free) energy and update the ionic gradient in IonInfo::forces If IonInfo::computeStress = true, also update the lattice gradient in IonInfo::stress

◆ rHcommutator()

vector3<matrix> IonInfo::rHcommutator	(	const ColumnBundle &	Y1,
		const ColumnBundle &	Y2,
		const matrix &	H12
	)		const

Expectation value of [r_iDir,H] = D_iDir + nonlocal corrections between different wavefunctions. Here, H12 = Y1 ^ H(Y2) is needed for ultrasoft overlap-augmentation corrections. Return a result for each Cartesian direction.

◆ rhoAtom_nMatrices()

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

◆ vdWenable

bool IonInfo::vdWenable

Check method used for determining whether pseudopotential cores overlap.

whether vdW pair-potential corrections are enabled

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

electronic/IonInfo.h

Public Types

Public Member Functions

Public Attributes