Electronic ground-state via Density-Functional Theory. More...

#include <dftengine.h>

Collaboration diagram for votca::xtp::DFTEngine:

[legend]

Classes
struct	SpinDensity

Public Member Functions
void	Initialize (tools::Property &options)
	Read DFT, grid, and SCF settings from the user options tree.
void	setLogger (Logger *pLog)
	Attach the logger used for SCF progress and diagnostics.
void	setExternalcharges (std::vector< std::unique_ptr< StaticSite > > *externalsites)
bool	Evaluate (Orbitals &orb)
bool	EvaluateActiveRegion (Orbitals &orb)
bool	EvaluateTruncatedActiveRegion (Orbitals &trunc_orb)
std::string	getDFTBasisName () const
	Return the configured AO basis-set name for the DFT calculation.
bool	IsRestrictedOpenShell () const
Index	NumberOfRestrictedOccupiedOrbitals () const
SpinDensity	BuildSpinDensity (const tools::EigenSystem &MOs) const
ConvergenceAcc::options	BuildConvergenceOptions () const

Private Member Functions
void	Prepare (Orbitals &orb, Index numofelectrons=-1)
Vxc_Potential< Vxc_Grid >	SetupVxc (const QMMolecule &mol)
Eigen::MatrixXd	OrthogonalizeGuess (const Eigen::MatrixXd &GuessMOs) const
	Orthonormalize an initial MO guess with respect to the AO overlap matrix.
void	PrintMOs (const Eigen::VectorXd &MOEnergies, Log::Level level)
	Print a one-spin list of orbital energies and occupations to the logger.
void	PrintMOsUKS (const Eigen::VectorXd &alpha_energies, const Eigen::VectorXd &beta_energies, Log::Level level) const
	Print separate alpha and beta orbital energies for a UKS calculation.
void	CalcElDipole (const Orbitals &orb) const
	Evaluate and print the electronic dipole moment from the final density.
std::array< Eigen::MatrixXd, 2 >	CalcERIs_EXX (const Eigen::MatrixXd &MOCoeff, const Eigen::MatrixXd &Dmat, double error) const
Eigen::MatrixXd	CalcERIs (const Eigen::MatrixXd &Dmat, double error) const
	Build the Coulomb matrix contribution from the current density matrix.
void	ConfigOrbfile (Orbitals &orb)
	Propagate basis-set, XC, and metadata settings into the orbital container.
void	SetupInvariantMatrices ()
	Precompute AO matrices that remain unchanged throughout the SCF procedure.
Eigen::MatrixXd	McWeenyPurification (Eigen::MatrixXd &Dmat_in, AOOverlap &overlap)
Mat_p_Energy	SetupH0 (const QMMolecule &mol) const
	Assemble the one-electron core Hamiltonian for the current molecule.
Mat_p_Energy	IntegrateExternalMultipoles (const QMMolecule &mol, const std::vector< std::unique_ptr< StaticSite > > &multipoles) const
Mat_p_Energy	IntegrateExternalDensity (const QMMolecule &mol, const Orbitals &extdensity) const
Eigen::MatrixXd	IntegrateExternalField (const QMMolecule &mol) const
	Integrate a homogeneous external electric field into the AO basis.
tools::EigenSystem	IndependentElectronGuess (const Mat_p_Energy &H0) const
	Generate an initial guess by diagonalizing the core Hamiltonian only.
tools::EigenSystem	ModelPotentialGuess (const Mat_p_Energy &H0, const QMMolecule &mol, const Vxc_Potential< Vxc_Grid > &vxcpotential) const
Eigen::MatrixXd	AtomicGuess (const QMMolecule &mol) const
	Build an atomic-density based initial guess in the AO basis.
Eigen::VectorXd	BuildEHTOrbitalEnergies (const QMMolecule &mol) const
	Build orbital energies used in the extended-Hückel starting guess.
Eigen::MatrixXd	BuildEHTHamiltonian (const QMMolecule &mol) const
	Build the extended-Hückel Hamiltonian for the current molecule.
tools::EigenSystem	ExtendedHuckelGuess (const QMMolecule &mol) const
tools::EigenSystem	ExtendedHuckelDFTGuess (const Mat_p_Energy &H0, const QMMolecule &mol, const Vxc_Potential< Vxc_Grid > &vxcpotential) const
Eigen::MatrixXd	RunAtomicDFT_unrestricted (const QMAtom &uniqueAtom) const
double	NuclearRepulsion (const QMMolecule &mol) const
	Compute the classical nucleus-nucleus repulsion energy.
double	ExternalRepulsion (const QMMolecule &mol, const std::vector< std::unique_ptr< StaticSite > > &multipoles) const
Eigen::MatrixXd	SphericalAverageShells (const Eigen::MatrixXd &dmat, const AOBasis &dftbasis) const
void	TruncateBasis (Orbitals &orb, std::vector< Index > &activeatoms, Mat_p_Energy &H0, Eigen::MatrixXd InitialActiveDensityMatrix, Eigen::MatrixXd v_embedding, Eigen::MatrixXd InitialInactiveMOs)
void	TruncMOsFullBasis (Orbitals &orb, std::vector< Index > activeatoms, std::vector< Index > numfuncpatom)
Eigen::MatrixXd	InsertZeroCols (Eigen::MatrixXd MOsMatrix, Index startidx, Index numofzerocols)
Eigen::MatrixXd	InsertZeroRows (Eigen::MatrixXd MOsMatrix, Index startidx, Index numofzerorows)
	Insert zero rows into an MO coefficient matrix at the requested position.
bool	EvaluateClosedShell (Orbitals &orb, const Mat_p_Energy &H0, const Vxc_Potential< Vxc_Grid > &vxcpotential)
	Run the restricted closed-shell SCF loop and store the converged result.
bool	EvaluateUKS (Orbitals &orb, const Mat_p_Energy &H0, const Vxc_Potential< Vxc_Grid > &vxcpotential)

Private Attributes
Logger *	pLog_
std::string	auxbasis_name_
std::string	dftbasis_name_
std::string	ecp_name_
AOBasis	dftbasis_
AOBasis	auxbasis_
ECPAOBasis	ecp_
Index	fock_matrix_reset_
double	screening_eps_
std::string	grid_name_
AOOverlap	dftAOoverlap_
std::string	initial_guess_
Index	numofelectrons_ = 0
Index	max_iter_
ConvergenceAcc::options	conv_opt_
ConvergenceAcc	conv_accelerator_
ERIs	ERIs_
std::vector< std::unique_ptr< StaticSite > > *	externalsites_ = nullptr
double	ScaHFX_
std::string	xc_functional_name_
bool	integrate_ext_density_ = false
std::string	orbfilename_
std::string	gridquality_
std::string	state_
QMMolecule	activemol_
Eigen::Vector3d	extfield_ = Eigen::Vector3d::Zero()
bool	integrate_ext_field_ = false
std::string	active_atoms_as_string_
double	active_threshold_
double	levelshift_
Eigen::MatrixXd	H0_trunc_
Eigen::MatrixXd	InitialActiveDmat_trunc_
Eigen::MatrixXd	v_embedding_trunc_
bool	truncate_
Index	active_electrons_
double	Total_E_full_
double	E_nuc_
double	truncation_threshold_
std::vector< Index >	active_and_border_atoms_
std::vector< Index >	numfuncpatom_
Index	num_alpha_electrons_ = 0
Index	num_beta_electrons_ = 0
Index	num_docc_ = 0
Index	num_socc_alpha_ = 0
Index	spin_ = 1
Index	charge_ = 0

Friends
class	DFTEngineTestAccess

Detailed Description

Electronic ground-state via Density-Functional Theory.

This class assembles the one- and two-electron matrix contributions needed for self-consistent Kohn-Sham calculations in a Gaussian AO basis. The SCF machinery supports restricted closed-shell calculations and unrestricted spin-polarized calculations, while reusing the same integral and numerical XC infrastructure whenever possible.

Definition at line 54 of file dftengine.h.

Member Function Documentation

◆ AtomicGuess()

Eigen::MatrixXd votca::xtp::DFTEngine::AtomicGuess ( const QMMolecule & mol ) const

private

Build an atomic-density based initial guess in the AO basis.

Definition at line 1077 of file dftengine.cc.

◆ BuildConvergenceOptions()

ConvergenceAcc::options votca::xtp::DFTEngine::BuildConvergenceOptions ( ) const

Assemble SCF acceleration settings consistent with the current spin treatment and occupation model.

◆ BuildEHTHamiltonian()

Eigen::MatrixXd votca::xtp::DFTEngine::BuildEHTHamiltonian ( const QMMolecule & mol ) const

private

Build the extended-Hückel Hamiltonian for the current molecule.

Definition at line 1512 of file dftengine.cc.

◆ BuildEHTOrbitalEnergies()

Eigen::VectorXd votca::xtp::DFTEngine::BuildEHTOrbitalEnergies ( const QMMolecule & mol ) const

private

Build orbital energies used in the extended-Hückel starting guess.

Definition at line 1484 of file dftengine.cc.

◆ BuildSpinDensity()

SpinDensity votca::xtp::DFTEngine::BuildSpinDensity ( const tools::EigenSystem & MOs ) const

Construct alpha and beta density matrices from a shared MO coefficient matrix and the current occupation metadata.

◆ CalcElDipole()

void votca::xtp::DFTEngine::CalcElDipole ( const Orbitals & orb ) const

private

Evaluate and print the electronic dipole moment from the final density.

Definition at line 228 of file dftengine.cc.

◆ CalcERIs()

Eigen::MatrixXd votca::xtp::DFTEngine::CalcERIs	(	const Eigen::MatrixXd &	Dmat,
		double	error ) const

private

Build the Coulomb matrix contribution from the current density matrix.

Definition at line 262 of file dftengine.cc.

◆ CalcERIs_EXX()

std::array< Eigen::MatrixXd, 2 > votca::xtp::DFTEngine::CalcERIs_EXX	(	const Eigen::MatrixXd &	MOCoeff,
		const Eigen::MatrixXd &	Dmat,
		double	error ) const

private

Build Coulomb and exact-exchange matrix contributions from the current MO coefficients and density.

Definition at line 245 of file dftengine.cc.

◆ ConfigOrbfile()

void votca::xtp::DFTEngine::ConfigOrbfile ( Orbitals & orb )

private

Propagate basis-set, XC, and metadata settings into the orbital container.

Definition at line 1118 of file dftengine.cc.

◆ Evaluate()

bool votca::xtp::DFTEngine::Evaluate ( Orbitals & orb )

Run a full ground-state DFT calculation and store the results in the orbital container.

Definition at line 303 of file dftengine.cc.

◆ EvaluateActiveRegion()

bool votca::xtp::DFTEngine::EvaluateActiveRegion ( Orbitals & orb )

Run an embedded active-region DFT calculation for the supplied orbital container.

Definition at line 63 of file embeddingengine.cc.

◆ EvaluateClosedShell()

bool votca::xtp::DFTEngine::EvaluateClosedShell	(	Orbitals &	orb,
		const Mat_p_Energy &	H0,
		const Vxc_Potential< Vxc_Grid > &	vxcpotential )

private

Run the restricted closed-shell SCF loop and store the converged result.

Definition at line 321 of file dftengine.cc.

◆ EvaluateTruncatedActiveRegion()

bool votca::xtp::DFTEngine::EvaluateTruncatedActiveRegion ( Orbitals & trunc_orb )

Run the truncated active-region workflow used for reduced embedded calculations.

Definition at line 353 of file embeddingengine.cc.

◆ EvaluateUKS()

bool votca::xtp::DFTEngine::EvaluateUKS	(	Orbitals &	orb,
		const Mat_p_Energy &	H0,
		const Vxc_Potential< Vxc_Grid > &	vxcpotential )

private

Run the unrestricted Kohn-Sham SCF loop and store alpha and beta orbitals separately.

Definition at line 516 of file dftengine.cc.

◆ ExtendedHuckelDFTGuess()

tools::EigenSystem votca::xtp::DFTEngine::ExtendedHuckelDFTGuess	(	const Mat_p_Energy &	H0,
		const QMMolecule &	mol,
		const Vxc_Potential< Vxc_Grid > &	vxcpotential ) const

private

Generate an extended-Hückel based guess refined with the one-electron DFT Hamiltonian.

Definition at line 1545 of file dftengine.cc.

◆ ExtendedHuckelGuess()

tools::EigenSystem votca::xtp::DFTEngine::ExtendedHuckelGuess ( const QMMolecule & mol ) const

private

Generate an initial guess by diagonalizing the extended-Hückel Hamiltonian.

Definition at line 1532 of file dftengine.cc.

◆ ExternalRepulsion()

double votca::xtp::DFTEngine::ExternalRepulsion	(	const QMMolecule &	mol,
		const std::vector< std::unique_ptr< StaticSite > > &	multipoles ) const

private

Compute the classical interaction energy between nuclei and external multipoles.

Definition at line 1378 of file dftengine.cc.

◆ getDFTBasisName()

std::string votca::xtp::DFTEngine::getDFTBasisName ( ) const

inline

Return the configured AO basis-set name for the DFT calculation.

Definition at line 81 of file dftengine.h.

◆ IndependentElectronGuess()

tools::EigenSystem votca::xtp::DFTEngine::IndependentElectronGuess ( const Mat_p_Energy & H0 ) const

private

Generate an initial guess by diagonalizing the core Hamiltonian only.

Definition at line 271 of file dftengine.cc.

◆ Initialize()

void votca::xtp::DFTEngine::Initialize ( tools::Property & options )

Read DFT, grid, and SCF settings from the user options tree.

Self-consistent Kohn-Sham implementation.

The SCF cycle solves F C = S C eps in a Gaussian AO basis. In the restricted branch a single density matrix is iterated, whereas in the UKS branch separate alpha and beta densities are propagated while sharing the same one-electron Hamiltonian, Coulomb term, and AO overlap matrix.

Relative to the earlier restricted implementation, the UKS extension keeps the spin channels separate only where the equations require it: exchange, spin-resolved XC potentials, occupations, and convergence acceleration.

Definition at line 60 of file dftengine.cc.

◆ InsertZeroCols()

Eigen::MatrixXd votca::xtp::DFTEngine::InsertZeroCols	(	Eigen::MatrixXd	MOsMatrix,
		Index	startidx,
		Index	numofzerocols )

private

Insert zero columns into an MO coefficient matrix at the requested position.

◆ InsertZeroRows()

Eigen::MatrixXd votca::xtp::DFTEngine::InsertZeroRows	(	Eigen::MatrixXd	MOsMatrix,
		Index	startidx,
		Index	numofzerorows )

private

Insert zero rows into an MO coefficient matrix at the requested position.

Definition at line 687 of file embeddingengine.cc.

◆ IntegrateExternalDensity()

Mat_p_Energy votca::xtp::DFTEngine::IntegrateExternalDensity	(	const QMMolecule &	mol,
		const Orbitals &	extdensity ) const

private

Integrate an external electron density represented by another orbital container.

Definition at line 1434 of file dftengine.cc.

◆ IntegrateExternalField()

Eigen::MatrixXd votca::xtp::DFTEngine::IntegrateExternalField ( const QMMolecule & mol ) const

private

Integrate a homogeneous external electric field into the AO basis.

Definition at line 1404 of file dftengine.cc.

◆ IntegrateExternalMultipoles()

Mat_p_Energy votca::xtp::DFTEngine::IntegrateExternalMultipoles	(	const QMMolecule &	mol,
		const std::vector< std::unique_ptr< StaticSite > > &	multipoles ) const

private

Integrate the electrostatic potential generated by external multipoles into the AO basis.

Definition at line 1417 of file dftengine.cc.

◆ IsRestrictedOpenShell()

bool votca::xtp::DFTEngine::IsRestrictedOpenShell ( ) const

inline

Report whether the current electron counts define a spin-polarized reference.

Definition at line 98 of file dftengine.h.

◆ McWeenyPurification()

Eigen::MatrixXd votca::xtp::DFTEngine::McWeenyPurification	(	Eigen::MatrixXd &	Dmat_in,
		AOOverlap &	overlap )

private

Apply McWeeny purification to improve the idempotency of a density-matrix guess.

Definition at line 649 of file embeddingengine.cc.

◆ ModelPotentialGuess()

tools::EigenSystem votca::xtp::DFTEngine::ModelPotentialGuess	(	const Mat_p_Energy &	H0,
		const QMMolecule &	mol,
		const Vxc_Potential< Vxc_Grid > &	vxcpotential ) const

private

Generate an initial guess from a model potential including numerical XC contributions.

Definition at line 282 of file dftengine.cc.

◆ NuclearRepulsion()

double votca::xtp::DFTEngine::NuclearRepulsion ( const QMMolecule & mol ) const

private

Compute the classical nucleus-nucleus repulsion energy.

Definition at line 1331 of file dftengine.cc.

◆ NumberOfRestrictedOccupiedOrbitals()

Index votca::xtp::DFTEngine::NumberOfRestrictedOccupiedOrbitals ( ) const

inline

Return the number of spatial orbitals occupied by at least one electron in a restricted open-shell reference.

Definition at line 104 of file dftengine.h.

◆ OrthogonalizeGuess()

Eigen::MatrixXd votca::xtp::DFTEngine::OrthogonalizeGuess ( const Eigen::MatrixXd & GuessMOs ) const

private

Orthonormalize an initial MO guess with respect to the AO overlap matrix.

Definition at line 1472 of file dftengine.cc.

◆ Prepare()

void votca::xtp::DFTEngine::Prepare	(	Orbitals &	orb,
		Index	numofelectrons = -1 )

private

Initialize basis sets, integral engines, and electron counts before entering the SCF loop.

Definition at line 1189 of file dftengine.cc.

◆ PrintMOs()

void votca::xtp::DFTEngine::PrintMOs	(	const Eigen::VectorXd &	MOEnergies,
		Log::Level	level )

private

Print a one-spin list of orbital energies and occupations to the logger.

Definition at line 148 of file dftengine.cc.

◆ PrintMOsUKS()

void votca::xtp::DFTEngine::PrintMOsUKS	(	const Eigen::VectorXd &	alpha_energies,
		const Eigen::VectorXd &	beta_energies,
		Log::Level	level ) const

private

Print separate alpha and beta orbital energies for a UKS calculation.

Definition at line 168 of file dftengine.cc.

◆ RunAtomicDFT_unrestricted()

Eigen::MatrixXd votca::xtp::DFTEngine::RunAtomicDFT_unrestricted ( const QMAtom & uniqueAtom ) const

private

Run an unrestricted atomic reference calculation used in open-shell atomic guesses.

Definition at line 893 of file dftengine.cc.

◆ setExternalcharges()

void votca::xtp::DFTEngine::setExternalcharges ( std::vector< std::unique_ptr< StaticSite > > * externalsites )

inline

Provide external static sites whose electrostatic potential enters the Hamiltonian.

Definition at line 64 of file dftengine.h.

◆ setLogger()

void votca::xtp::DFTEngine::setLogger ( Logger * pLog )

inline

Attach the logger used for SCF progress and diagnostics.

Definition at line 60 of file dftengine.h.

◆ SetupH0()

Mat_p_Energy votca::xtp::DFTEngine::SetupH0 ( const QMMolecule & mol ) const

private

Assemble the one-electron core Hamiltonian for the current molecule.

Definition at line 745 of file dftengine.cc.

◆ SetupInvariantMatrices()

void votca::xtp::DFTEngine::SetupInvariantMatrices ( )

private

Precompute AO matrices that remain unchanged throughout the SCF procedure.

Definition at line 855 of file dftengine.cc.

◆ SetupVxc()

Vxc_Potential< Vxc_Grid > votca::xtp::DFTEngine::SetupVxc ( const QMMolecule & mol )

private

Build the numerical exchange-correlation integration object for the current molecule.

Definition at line 1310 of file dftengine.cc.

◆ SphericalAverageShells()

Eigen::MatrixXd votca::xtp::DFTEngine::SphericalAverageShells	(	const Eigen::MatrixXd &	dmat,
		const AOBasis &	dftbasis ) const

private

Average density-matrix elements over functions belonging to the same atomic shell.

Definition at line 1347 of file dftengine.cc.

◆ TruncateBasis()

void votca::xtp::DFTEngine::TruncateBasis	(	Orbitals &	orb,
		std::vector< Index > &	activeatoms,
		Mat_p_Energy &	H0,
		Eigen::MatrixXd	InitialActiveDensityMatrix,
		Eigen::MatrixXd	v_embedding,
		Eigen::MatrixXd	InitialInactiveMOs )

private

Project the full-system Hamiltonian and densities onto the selected truncated active basis.

Definition at line 496 of file embeddingengine.cc.

◆ TruncMOsFullBasis()

void votca::xtp::DFTEngine::TruncMOsFullBasis	(	Orbitals &	orb,
		std::vector< Index >	activeatoms,
		std::vector< Index >	numfuncpatom )

private

Expand truncated active-region orbitals back into the full AO basis with zero padding.

Definition at line 670 of file embeddingengine.cc.

◆ DFTEngineTestAccess

friend class DFTEngineTestAccess

friend

Definition at line 117 of file dftengine.h.

Member Data Documentation

◆ active_and_border_atoms_

std::vector<Index> votca::xtp::DFTEngine::active_and_border_atoms_

private

Definition at line 302 of file dftengine.h.

◆ active_atoms_as_string_

std::string votca::xtp::DFTEngine::active_atoms_as_string_

private

Definition at line 289 of file dftengine.h.

◆ active_electrons_

Index votca::xtp::DFTEngine::active_electrons_

private

Definition at line 298 of file dftengine.h.

◆ active_threshold_

double votca::xtp::DFTEngine::active_threshold_

private

Definition at line 290 of file dftengine.h.

◆ activemol_

QMMolecule votca::xtp::DFTEngine::activemol_

private

Initial value:

=

QMMolecule("molecule made of atoms participating in Active region", 1)

votca::xtp::QMMolecule

Definition qmmolecule.h:31

Definition at line 283 of file dftengine.h.

◆ auxbasis_

AOBasis votca::xtp::DFTEngine::auxbasis_

private

Definition at line 246 of file dftengine.h.

◆ auxbasis_name_

std::string votca::xtp::DFTEngine::auxbasis_name_

private

Definition at line 242 of file dftengine.h.

◆ charge_

Index votca::xtp::DFTEngine::charge_ = 0

private

Definition at line 311 of file dftengine.h.

◆ conv_accelerator_

ConvergenceAcc votca::xtp::DFTEngine::conv_accelerator_

private

Definition at line 266 of file dftengine.h.

◆ conv_opt_

ConvergenceAcc::options votca::xtp::DFTEngine::conv_opt_

private

Definition at line 264 of file dftengine.h.

◆ dftAOoverlap_

AOOverlap votca::xtp::DFTEngine::dftAOoverlap_

private

Definition at line 257 of file dftengine.h.

◆ dftbasis_

AOBasis votca::xtp::DFTEngine::dftbasis_

private

Definition at line 245 of file dftengine.h.

◆ dftbasis_name_

std::string votca::xtp::DFTEngine::dftbasis_name_

private

Definition at line 243 of file dftengine.h.

◆ E_nuc_

double votca::xtp::DFTEngine::E_nuc_

private

Definition at line 300 of file dftengine.h.

◆ ecp_

ECPAOBasis votca::xtp::DFTEngine::ecp_

private

Definition at line 247 of file dftengine.h.

◆ ecp_name_

std::string votca::xtp::DFTEngine::ecp_name_

private

Definition at line 244 of file dftengine.h.

◆ ERIs_

ERIs votca::xtp::DFTEngine::ERIs_

private

Definition at line 268 of file dftengine.h.

◆ externalsites_

std::vector<std::unique_ptr<StaticSite> >* votca::xtp::DFTEngine::externalsites_ = nullptr

private

Definition at line 271 of file dftengine.h.

◆ extfield_

Eigen::Vector3d votca::xtp::DFTEngine::extfield_ = Eigen::Vector3d::Zero()

private

Definition at line 286 of file dftengine.h.

◆ fock_matrix_reset_

Index votca::xtp::DFTEngine::fock_matrix_reset_

private

Definition at line 249 of file dftengine.h.

◆ grid_name_

std::string votca::xtp::DFTEngine::grid_name_

private

Definition at line 254 of file dftengine.h.

◆ gridquality_

std::string votca::xtp::DFTEngine::gridquality_

private

Definition at line 280 of file dftengine.h.

◆ H0_trunc_

Eigen::MatrixXd votca::xtp::DFTEngine::H0_trunc_

private

Definition at line 294 of file dftengine.h.

◆ initial_guess_

std::string votca::xtp::DFTEngine::initial_guess_

private

Definition at line 259 of file dftengine.h.

◆ InitialActiveDmat_trunc_

Eigen::MatrixXd votca::xtp::DFTEngine::InitialActiveDmat_trunc_

private

Definition at line 295 of file dftengine.h.

◆ integrate_ext_density_

bool votca::xtp::DFTEngine::integrate_ext_density_ = false

private

Definition at line 277 of file dftengine.h.

◆ integrate_ext_field_

bool votca::xtp::DFTEngine::integrate_ext_field_ = false

private

Definition at line 287 of file dftengine.h.

◆ levelshift_

double votca::xtp::DFTEngine::levelshift_

private

Definition at line 291 of file dftengine.h.

◆ max_iter_

Index votca::xtp::DFTEngine::max_iter_

private

Definition at line 263 of file dftengine.h.

◆ num_alpha_electrons_

Index votca::xtp::DFTEngine::num_alpha_electrons_ = 0

private

Definition at line 306 of file dftengine.h.

◆ num_beta_electrons_

Index votca::xtp::DFTEngine::num_beta_electrons_ = 0

private

Definition at line 307 of file dftengine.h.

◆ num_docc_

Index votca::xtp::DFTEngine::num_docc_ = 0

private

Definition at line 308 of file dftengine.h.

◆ num_socc_alpha_

Index votca::xtp::DFTEngine::num_socc_alpha_ = 0

private

Definition at line 309 of file dftengine.h.

◆ numfuncpatom_

std::vector<Index> votca::xtp::DFTEngine::numfuncpatom_

private

Definition at line 303 of file dftengine.h.

◆ numofelectrons_

Index votca::xtp::DFTEngine::numofelectrons_ = 0

private

Definition at line 262 of file dftengine.h.

◆ orbfilename_

std::string votca::xtp::DFTEngine::orbfilename_

private

Definition at line 279 of file dftengine.h.

◆ pLog_

Logger* votca::xtp::DFTEngine::pLog_

private

Definition at line 239 of file dftengine.h.

◆ ScaHFX_

double votca::xtp::DFTEngine::ScaHFX_

private

Definition at line 274 of file dftengine.h.

◆ screening_eps_

double votca::xtp::DFTEngine::screening_eps_

private

Definition at line 251 of file dftengine.h.

◆ spin_

Index votca::xtp::DFTEngine::spin_ = 1

private

Definition at line 310 of file dftengine.h.

◆ state_

std::string votca::xtp::DFTEngine::state_

private

Definition at line 281 of file dftengine.h.

◆ Total_E_full_

double votca::xtp::DFTEngine::Total_E_full_

private

Definition at line 299 of file dftengine.h.

◆ truncate_

bool votca::xtp::DFTEngine::truncate_

private

Definition at line 297 of file dftengine.h.

◆ truncation_threshold_

double votca::xtp::DFTEngine::truncation_threshold_

private

Definition at line 301 of file dftengine.h.

◆ v_embedding_trunc_

Eigen::MatrixXd votca::xtp::DFTEngine::v_embedding_trunc_

private

Definition at line 296 of file dftengine.h.

◆ xc_functional_name_

std::string votca::xtp::DFTEngine::xc_functional_name_

private

Definition at line 275 of file dftengine.h.

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

xtp/include/votca/xtp/dftengine.h
xtp/src/libxtp/dftengine/dftengine.cc
xtp/src/libxtp/dftengine/embeddingengine.cc

Classes

Public Member Functions

Private Member Functions

Private Attributes

Friends

Detailed Description

Member Function Documentation

◆ AtomicGuess()

◆ BuildConvergenceOptions()

◆ BuildEHTHamiltonian()

◆ BuildEHTOrbitalEnergies()

◆ BuildSpinDensity()

◆ CalcElDipole()

◆ CalcERIs()

◆ CalcERIs_EXX()

◆ ConfigOrbfile()

◆ Evaluate()

◆ EvaluateActiveRegion()

◆ EvaluateClosedShell()

◆ EvaluateTruncatedActiveRegion()

◆ EvaluateUKS()

◆ ExtendedHuckelDFTGuess()

◆ ExtendedHuckelGuess()

◆ ExternalRepulsion()

◆ getDFTBasisName()

◆ IndependentElectronGuess()

◆ Initialize()

◆ InsertZeroCols()

◆ InsertZeroRows()

◆ IntegrateExternalDensity()

◆ IntegrateExternalField()

◆ IntegrateExternalMultipoles()

◆ IsRestrictedOpenShell()

◆ McWeenyPurification()

◆ ModelPotentialGuess()

◆ NuclearRepulsion()

◆ NumberOfRestrictedOccupiedOrbitals()

◆ OrthogonalizeGuess()

◆ Prepare()

◆ PrintMOs()

◆ PrintMOsUKS()

◆ RunAtomicDFT_unrestricted()

◆ setExternalcharges()

◆ setLogger()

◆ SetupH0()

◆ SetupInvariantMatrices()

◆ SetupVxc()

◆ SphericalAverageShells()

◆ TruncateBasis()

◆ TruncMOsFullBasis()

Friends And Related Symbol Documentation

◆ DFTEngineTestAccess

Member Data Documentation

◆ active_and_border_atoms_

◆ active_atoms_as_string_

◆ active_electrons_

◆ active_threshold_

◆ activemol_

◆ auxbasis_

◆ auxbasis_name_

◆ charge_

◆ conv_accelerator_

◆ conv_opt_

◆ dftAOoverlap_

◆ dftbasis_

◆ dftbasis_name_

◆ E_nuc_

◆ ecp_

◆ ecp_name_

◆ ERIs_

◆ externalsites_

◆ extfield_

◆ fock_matrix_reset_

◆ grid_name_

◆ gridquality_

◆ H0_trunc_

◆ initial_guess_

◆ InitialActiveDmat_trunc_

◆ integrate_ext_density_

◆ integrate_ext_field_