ElecVars Class Reference

Classes
struct	BoxPotential

Public Member Functions
ScalarFieldArray	get_nXC () const
	return the total (spin) density including core contributions
ScalarField	get_nTot () const
	return the total electron density (even in spin polarized situations)
void	setup (const Everything &everything)
void	EdensityAndVscloc (Energies &ener, const ExCorr *alternateExCorr=0)
double	elecEnergyAndGrad (Energies &ener, ElecGradient *grad=0, ElecGradient *Kgrad=0, bool calc_Hsub=false)
void	setEigenvectors (int q=-1)
int	nOccupiedBands (int q) const
	Return the number of occupied bands (f > occupiedThrehsold) for a given state.
ScalarFieldArray	KEdensity () const
	Compute the kinetic energy density.
ScalarFieldArray	calcDensity () const
	Calculate density using current orthonormal wavefunctions (C)
void	orthonormalize (int q)
	Orthonormalise Y to compute C, U and its cohorts for a quantum number q.
double	applyHamiltonian (int q, const diagMatrix &Fq, ColumnBundle &HCq, Energies &ener, bool need_Hsub=false)
void	orthonormalizeGrad (int q, const diagMatrix &Fq, const ColumnBundle &HCq, ColumnBundle &gradYq, double KErollover=1., ColumnBundle *KgradYq=0, matrix *gradBq=0, matrix *KgradBq=0)
	Propagates the gradient wrt orthonormal C (HCq) to gradient wrt Y and B (if given).
double	bandEnergyAndGrad (int q, Energies &ener, ColumnBundle *grad=0, ColumnBundle *Kgrad=0)
	Returns the total single particle energy and gradient of all KS orbitals.

Public Attributes
std::vector< ColumnBundle >	Y
	unconstrained electronic wavefunctions
std::vector< matrix >	B
	subspace rotation / auxilliary hamiltonian
double	subspaceRotationFactor
	preconditioning factor for subspace rotations / aux hamiltonian relative to wavefunctions
std::vector< matrix >	B_evecs
	eigenvectors of B[q] in columns
std::vector< diagMatrix >	B_eigs
	eigenvalues of B[q]
std::vector< matrix >	Hsub
	Subspace Hamiltonian: Hsub[q]=C[q]^H*C[q].
std::vector< matrix >	Hsub_evecs
	eigenvectors of Hsub[q] in columns
std::vector< diagMatrix >	Hsub_eigs
	eigenvalues of Hsub[q]
std::vector< ColumnBundle >	C
	orthonormal wavefunctions (after appropriate subspace rotation)
std::vector< diagMatrix >	F
	the fillings (diagonal matrices) for each state
std::vector< std::vector< matrix > >	VdagC
std::vector< matrix >	grad_CdagOC
	gradient w.r.t overlap (required for forces when O is atom dependent)
ScalarFieldArray	n
	electron density (single ScalarField) or spin density (two ScalarFields [up,dn]) or spin density matrix (four ScalarFields [UpUp, DnDn, Re(UpDn), Im(UpDn)])
ScalarFieldArray	tau
	kinetic energy density including tauCore, if present (computed if a meta GGA is being used)
ScalarFieldTilde	d_fluid
	electrostatic potential due to fluid
ScalarFieldTilde	V_cavity
	non-electrostatic potential on electrons due to fluid
ScalarFieldArray	Vscloc
ScalarFieldArray	Vtau
	Local part of (optionally spin-dependent) self-consistent potential.
std::vector< matrix >	rhoAtom
	Gradient w.r.t kinetic energy density (if meta-GGA)
std::vector< matrix >	U_rhoAtom
	Atomic density matrices and gradients w.r.t them (for DFT+U)
ScalarFieldArray	Vexternal
	external potential
ScalarFieldTilde	rhoExternal
	external charge density
bool	rhoExternalSelfEnergy
	whether to include self-energy of rhoExternal in output energy
std::vector< BoxPotential >	boxPot
FluidSolverParams	fluidParams
	parameters for the external box potential
std::shared_ptr< struct FluidSolver >	fluidSolver
string	fluidInitialStateFilename
string	wfnsFilename
	file to read wavefunctions from
std::shared_ptr< struct ColumnBundleReadConversion >	readConversion
	ColumnBundle conversion.
bool	isRandom
	indicates whether the electronic state is random (not yet minimized)
bool	initLCAO
	initialize wave functions using linear combinations of atomic orbitals
string	eigsFilename
	file to read eigenvalues from
string	HauxFilename
	file to read auxilliary hamiltonian (B) from (used only for FermiFillingsAux mode)
bool	HauxInitialized
	whether Haux has been read in/computed
double	overlapCondition
	Current condition number of the orbital overlap matrix (over all states)
string	nFilenamePattern
	file pattern to read electron (spin,kinetic) density from
string	VFilenamePattern
	file pattern to read electron (spin,kinetic) potential from

Friends
struct	CommandVexternal
class	InverseKohnSham
	Adjusts Vexternal to produce target electron density.
struct	CommandRhoExternal
struct	CommandWavefunction
struct	CommandLcaoParams
class	Dump

Member Function Documentation

double ElecVars::applyHamiltonian	(	int	q,
		const diagMatrix &	Fq,
		ColumnBundle &	HCq,
		Energies &	ener,
		bool	need_Hsub = false
	)

Applies the Kohn-Sham Hamiltonian on the orthonormal wavefunctions C, also computes Hsub if necessary Function is implemented for a single quantum number WARNING: Does not apply exact exchange or +U. Those require the all quantum numbers to be done at once. If fixed hamiltonian, returns the trace of the subspace hamiltonian multiplied by the weight of that quantum number, returns 0 if otherwise.

void ElecVars::EdensityAndVscloc	(	Energies &	ener,
		const ExCorr *	alternateExCorr = 0
	)

Compute the terms written as a functional of the electronic density, and its gradient i.e. Vscloc If supplied, alternateExCorr replaces the main exchange and correlaton functional

double ElecVars::elecEnergyAndGrad	(	Energies &	ener,
		ElecGradient *	grad = 0,
		ElecGradient *	Kgrad = 0,
		bool	calc_Hsub = false
	)

Update and return the electronic system/band structure energy. Optionally compute the gradient, preconditioned gradient and/or the subspace hamiltonian

void ElecVars::setEigenvectors

(

int

q = -1

)

Set Y and C to eigenvectors of the subspace hamiltonian input variable q controls the quantum number, -1 means all.

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

• electronic/ElecVars.h