dftefe::ksdft Namespace Reference

Namespaces
namespace	ElectrostaticLocalFEInternal
namespace	internal
namespace	KohnShamDFTInternal
namespace	KohnShamOperatorContextFEInternal

Classes
class	Constants
class	DensityCalculator
class	DensityCalculatorKernels
class	ElectroHamiltonianDefaults
class	ElectrostaticExcFE
class	ElectrostaticFE
	A derived class of linearAlgebra::OperatorContext to encapsulate the action of a discrete operator on vectors, matrices, etc. More...
class	ElectrostaticLocalFE
class	ElectrostaticONCVNonLocFE
class	Energy
class	ExcDensityGGAClass
class	ExcDensityLDAClass
class	ExchangeCorrelationFE
class	ExcManager
class	ExcSSDFunctionalBaseClass
	This class provides the structure for all Exc functionals that can be written as a combination of functional of Single Slater determinant that results in a non-multiplicative potential plus a remainder functional dependent on density and Tau. More...
class	ExcTauMGGAClass
class	FractionalOccupancyFunction
class	Hamiltonian
class	KineticFE
class	KohnShamDFT
class	KohnShamEigenSolver
class	KohnShamOperatorContextFE
	A derived class of linearAlgebra::OperatorContext to encapsulate the action of a discrete Kohn-Sham operator on vectors. More...
class	KSDFTDefaults
class	LibxcDefaults
class	LinearEigenSolverDefaults
class	MaxSizeDefaults
class	MixingScheme
	This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF. More...
class	NewtonRaphsonSolverDefaults
class	PoissonProblemDefaults
class	RDM1
	Abstract class for the one-particle reduced density matrix. More...
class	RDM1FE
	Class to store the one-particle reduced density matrix using its spectral (eigen) representation in the finite-element basis. More...
class	RDM1Mixing
	RDM1 implementation that performs Anderson mixing of the electron density. Derives directly from RDM1 — no spectral decomposition. More...
class	RDM1Spectral
	Intermediate abstract class that stores the spectral (eigen) decomposition of the one-particle reduced density matrix — KS orbitals, occupancies, and orbital count. Concrete subclasses (e.g. RDM1FE) implement getDescriptors() and getDensityObs() using this stored data. More...
class	TCIADataDefaults

Enumerations
enum class	ExcFamilyType {   LDA , GGA , LLMGGA , HYBRID ,   DFTPlusU , MGGA , TauMGGA }
enum class	densityFamilyType { LDA , GGA , LLMGGA }
enum class	xcRemainderOutputDataAttributes {   e , vSpinUp , vSpinDown , pdeDensitySpinUp ,   pdeDensitySpinDown , pdeSigma , pdeLaplacianSpinUp , pdeLaplacianSpinDown ,   pdeTauSpinUp , pdeTauSpinDown }
enum class	DensityDescrAttr { Val , Grad , Hessian , Laplacian }
enum class	WfcDescrAttr { Tau }
enum class	DensityObsAttr { Monopole , Dipole , Quadrupole }
enum class	SpinMode { Unpolarized , Collinear , NonCollinear }
enum class	mixingVariable { rho , gradRho }
	Enum class that stores he list of variables that will can be used in the mixing scheme. More...

Functions
double	fermiDirac (const double eigenValue, const double fermiEnergy, const double kb, const double T)
double	fermiDiracDer (const double eigenValue, const double fermiEnergy, const double kb, const double T)

Enumeration Type Documentation

DensityDescrAttr

enum class dftefe::ksdft::DensityDescrAttr

strong

Enumerator
Val
Grad
Hessian
Laplacian

densityFamilyType

enum class dftefe::ksdft::densityFamilyType

strong

Enumerator
LDA
GGA
LLMGGA

DensityObsAttr

enum class dftefe::ksdft::DensityObsAttr

strong

Enumerator
Monopole
Dipole
Quadrupole

ExcFamilyType

enum class dftefe::ksdft::ExcFamilyType

strong

Enumerator
LDA
GGA
LLMGGA
HYBRID
DFTPlusU
MGGA
TauMGGA

mixingVariable

enum class dftefe::ksdft::mixingVariable

strong

Enum class that stores he list of variables that will can be used in the mixing scheme.

Enumerator
rho
gradRho

SpinMode

enum class dftefe::ksdft::SpinMode

strong

Enumerator
Unpolarized
Collinear
NonCollinear

WfcDescrAttr

enum class dftefe::ksdft::WfcDescrAttr

strong

Enumerator
Tau

xcRemainderOutputDataAttributes

enum class dftefe::ksdft::xcRemainderOutputDataAttributes

strong

Enumerator
e
vSpinUp
vSpinDown
pdeDensitySpinUp
pdeDensitySpinDown
pdeSigma
pdeLaplacianSpinUp
pdeLaplacianSpinDown
pdeTauSpinUp
pdeTauSpinDown

Function Documentation

fermiDirac()

double dftefe::ksdft::fermiDirac	(	const double	eigenValue,
		const double	fermiEnergy,
		const double	kb,
		const double	T
	)

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fermiDiracDer()

double dftefe::ksdft::fermiDiracDer	(	const double	eigenValue,
		const double	fermiEnergy,
		const double	kb,
		const double	T
	)

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