Electronic variables and main energy calculator. More...

#include <ElecVars.h>

Classes
struct	BoxPotential
	< box potetial desciptor More...

Public Member Functions
ScalarFieldArray	get_nXC (const ScalarFieldArray *n_alt=0) const
	return the total (spin) density including core contributions (optionally based on an alternate n)

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)

matrix3	latticeGrad () const
	Compute gradient of electronic energy with respect to lattice vectors.

void	setEigenvectors ()
	Set C to eigenvectors of the subspace hamiltonian.

ScalarFieldArray	KEdensity () const
	Compute the kinetic energy density.

ScalarFieldArray	calcDensity () const
	Calculate density using current orthonormal wavefunctions (C)

void	orthonormalize (int q, matrix *extraRotation=0)

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

Public Attributes
std::vector< ColumnBundle >	C
	orthonormal electronic wavefunctions

std::vector< diagMatrix >	Haux_eigs
	auxilliary hamiltonian eigenvalues

std::vector< diagMatrix >	F
	the fillings (diagonal matrices) for each state

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< std::vector< matrix > >	VdagC
	cached pseudopotential projections (by state and then species)

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	nAccum
	ElecVars::n accumulated over an MD trajectory.

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	Vxc
	Local part of (optionally spin-dependent) self-consistent potential.

ScalarFieldArray	Vtau
	Exchange-correlation 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
	parameters for the external box potential

FluidSolverParams	fluidParams

std::shared_ptr< struct FluidSolver >	fluidSolver

string	fluidInitialStateFilename

string	wfnsFilename
	file to read wavefunctions from

std::shared_ptr< struct ElecInfo::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

bool	skipWfnsInit
	whether to skip wavefunction initialization (used to speed up dry runs, phonon calculations)

string	eigsFilename
	file to read eigenvalues from

bool	HauxInitialized
	whether Haux has been read in/computed

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

struct	CommandRhoExternal

struct	CommandWavefunction

struct	CommandLcaoParams

class	Dump

Detailed Description

Electronic variables and main energy calculator.

Member Function Documentation

◆ applyHamiltonian()

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

Applies the Kohn-Sham Hamiltonian on the orthonormal wavefunctions C, and computes Hsub if necessary, for a single quantum number If Hsub is computed, diagonalize_Hsub controls whether it is diagonalized (no effect if need_Hsub=false). Returns the Kinetic energy contribution from q, which can be used for the inverse kinetic preconditioner

◆ EdensityAndVscloc()

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

◆ elecEnergyAndGrad()

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

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

◆ orthonormalize()

void ElecVars::orthonormalize	(	int	q,
		matrix *	extraRotation = `0`
	)

Orthonormalise wavefunctions, with an optional extra rotation If extraRotation is present, it is applied after symmetric orthononormalization, and on output extraRotation contains the net transformation applied to the wavefunctions.

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

electronic/ElecVars.h

Classes

Public Member Functions