#include <convergenceacc.h>

Collaboration diagram for votca::xtp::ConvergenceAcc:

[legend]

Classes
struct	options
struct	SpinDensity
	Spin-resolved density matrices returned for open-shell SCF updates. More...

Public Types
enum	KSmode { closed , open , fractional , restricted_open }
	Occupation model used when constructing density matrices. More...

Public Member Functions
void	Configure (const ConvergenceAcc::options &opt)
void	StartNewSCF ()
void	setLogger (Logger *log)
	Attach the logger used for convergence diagnostics.
void	PrintConfigOptions () const
	Print the active convergence-acceleration settings to the logger.
bool	isConverged () const
double	getDeltaE () const
	Return the total-energy change between the two most recent SCF iterations.
void	setOverlap (AOOverlap &S, double etol)
	Precompute overlap-dependent quantities used when solving the Fock matrix.
double	getDIIsError () const
	Return the DIIS commutator norm from the latest iteration.
bool	getUseMixing () const
bool	HistoryIsAligned () const
Eigen::MatrixXd	Iterate (const Eigen::MatrixXd &dmat, Eigen::MatrixXd &H, tools::EigenSystem &MOs, double totE)
tools::EigenSystem	SolveFockmatrix (const Eigen::MatrixXd &H) const
	Solve the generalized eigenvalue problem for the current Fock matrix.
void	Levelshift (Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old) const
	Apply a virtual-space level shift in the molecular-orbital basis.
Eigen::MatrixXd	DensityMatrix (const tools::EigenSystem &MOs) const
SpinDensity	DensityMatrixSpinResolved (const tools::EigenSystem &MOs) const

Private Member Functions
Eigen::MatrixXd	DensityMatrixGroundState (const Eigen::MatrixXd &MOs) const
Eigen::MatrixXd	DensityMatrixGroundState_unres (const Eigen::MatrixXd &MOs) const
Eigen::MatrixXd	DensityMatrixGroundState_frac (const tools::EigenSystem &MOs) const
	Construct a fractional-occupation density matrix from orbital occupations.
SpinDensity	DensityMatrixGroundState_restricted_open (const Eigen::MatrixXd &MOs) const

Private Attributes
options	opt_
bool	usedmixing_ = true
double	diiserror_ = std::numeric_limits<double>::max()
Logger *	log_
const AOOverlap *	S_
Eigen::MatrixXd	Sminusahalf
Eigen::MatrixXd	removed_projector_
std::vector< Eigen::MatrixXd >	mathist_
std::vector< Eigen::MatrixXd >	dmatHist_
std::vector< double >	errhist_
std::vector< double >	totE_
bool	have_best_ = false
double	best_energy_ = 0.0
Eigen::MatrixXd	best_dmat_
Eigen::MatrixXd	best_H_
Index	energy_resets_ = 0
Index	iterations_since_reset_ = kResetCooldown
Index	nocclevels_
ADIIS	adiis_
DIIS	diis_

Static Private Attributes
static constexpr double	kRemovedShift = 1e3
static constexpr Index	kResetCooldown = 3
static constexpr Index	kMaxEnergyResets = 5
static constexpr double	kEnergyRiseForADIIS = 1e-4

Detailed Description

SCF convergence accelerator for Kohn-Sham iterations.

The class stores the Fock and density history needed for linear mixing, Pulay DIIS, and ADIIS, and provides the density construction matching the selected occupation model.

Definition at line 43 of file convergenceacc.h.

Member Enumeration Documentation

◆ KSmode

enum votca::xtp::ConvergenceAcc::KSmode

Occupation model used when constructing density matrices.

Enumerator
closed
open
fractional
restricted_open

Definition at line 46 of file convergenceacc.h.

Member Function Documentation

◆ Configure()

void votca::xtp::ConvergenceAcc::Configure ( const ConvergenceAcc::options & opt )

inline

Store SCF acceleration settings and derive the number of occupied levels for the selected KS mode.

Definition at line 118 of file convergenceacc.h.

◆ DensityMatrix()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrix ( const tools::EigenSystem & MOs ) const

Build the density matrix corresponding to the configured KS occupation model.

Definition at line 495 of file convergenceacc.cc.

◆ DensityMatrixGroundState()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState ( const Eigen::MatrixXd & MOs ) const

private

Construct a closed-shell ground-state density matrix from occupied orbitals.

Definition at line 370 of file convergenceacc.cc.

◆ DensityMatrixGroundState_frac()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState_frac ( const tools::EigenSystem & MOs ) const

private

Construct a fractional-occupation density matrix from orbital occupations.

Definition at line 404 of file convergenceacc.cc.

◆ DensityMatrixGroundState_restricted_open()

ConvergenceAcc::SpinDensity votca::xtp::ConvergenceAcc::DensityMatrixGroundState_restricted_open ( const Eigen::MatrixXd & MOs ) const

private

Construct alpha and beta densities for a restricted open-shell determinant.

Definition at line 449 of file convergenceacc.cc.

◆ DensityMatrixGroundState_unres()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState_unres ( const Eigen::MatrixXd & MOs ) const

private

Construct a fully occupied unrestricted density matrix from the supplied orbitals.

Definition at line 382 of file convergenceacc.cc.

◆ DensityMatrixSpinResolved()

ConvergenceAcc::SpinDensity votca::xtp::ConvergenceAcc::DensityMatrixSpinResolved ( const tools::EigenSystem & MOs ) const

Build separate alpha and beta density matrices for spin-resolved SCF modes.

Definition at line 478 of file convergenceacc.cc.

◆ getDeltaE()

double votca::xtp::ConvergenceAcc::getDeltaE ( ) const

inline

Return the total-energy change between the two most recent SCF iterations.

Definition at line 161 of file convergenceacc.h.

◆ getDIIsError()

double votca::xtp::ConvergenceAcc::getDIIsError ( ) const

inline

Return the DIIS commutator norm from the latest iteration.

Definition at line 177 of file convergenceacc.h.

◆ getUseMixing()

bool votca::xtp::ConvergenceAcc::getUseMixing ( ) const

inline

Report whether plain density mixing is currently used instead of extrapolation.

Definition at line 181 of file convergenceacc.h.

◆ HistoryIsAligned()

bool votca::xtp::ConvergenceAcc::HistoryIsAligned ( ) const

Definition at line 246 of file convergenceacc.cc.

◆ isConverged()

bool votca::xtp::ConvergenceAcc::isConverged ( ) const

inline

Check whether both the total-energy change and DIIS error are below their thresholds.

Definition at line 151 of file convergenceacc.h.

◆ Iterate()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::Iterate	(	const Eigen::MatrixXd &	dmat,
		Eigen::MatrixXd &	H,
		tools::EigenSystem &	MOs,
		double	totE )

Advance the SCF accelerator by one step and return the updated density matrix.

Definition at line 98 of file convergenceacc.cc.

◆ Levelshift()

void votca::xtp::ConvergenceAcc::Levelshift	(	Eigen::MatrixXd &	H,
		const Eigen::MatrixXd &	MOs_old ) const

Apply a virtual-space level shift in the molecular-orbital basis.

Definition at line 331 of file convergenceacc.cc.

◆ PrintConfigOptions()

void votca::xtp::ConvergenceAcc::PrintConfigOptions ( ) const

Print the active convergence-acceleration settings to the logger.

Definition at line 266 of file convergenceacc.cc.

◆ setLogger()

void votca::xtp::ConvergenceAcc::setLogger ( Logger * log )

inline

Attach the logger used for convergence diagnostics.

Definition at line 144 of file convergenceacc.h.

◆ setOverlap()

void votca::xtp::ConvergenceAcc::setOverlap	(	AOOverlap &	S,
		double	etol )

Precompute overlap-dependent quantities used when solving the Fock matrix.

Convergence acceleration for the SCF cycle.

The central residual is the AO-metric commutator R = F P S - S P F, which vanishes at self-consistency in a non-orthogonal basis. This file provides the orthogonalized residual, DIIS or ADIIS extrapolation, level shifting, and occupation-model-specific density construction.

Definition at line 40 of file convergenceacc.cc.

◆ SolveFockmatrix()

tools::EigenSystem votca::xtp::ConvergenceAcc::SolveFockmatrix ( const Eigen::MatrixXd & H ) const

Solve the generalized eigenvalue problem for the current Fock matrix.

Definition at line 306 of file convergenceacc.cc.

◆ StartNewSCF()

void votca::xtp::ConvergenceAcc::StartNewSCF ( )

inline

Definition at line 138 of file convergenceacc.h.

Member Data Documentation

◆ adiis_

ADIIS votca::xtp::ConvergenceAcc::adiis_

private

Definition at line 263 of file convergenceacc.h.

◆ best_dmat_

Eigen::MatrixXd votca::xtp::ConvergenceAcc::best_dmat_

private

Definition at line 248 of file convergenceacc.h.

◆ best_energy_

double votca::xtp::ConvergenceAcc::best_energy_ = 0.0

private

Definition at line 247 of file convergenceacc.h.

◆ best_H_

Eigen::MatrixXd votca::xtp::ConvergenceAcc::best_H_

private

Definition at line 249 of file convergenceacc.h.

◆ diis_

DIIS votca::xtp::ConvergenceAcc::diis_

private

Definition at line 264 of file convergenceacc.h.

◆ diiserror_

double votca::xtp::ConvergenceAcc::diiserror_ = std::numeric_limits<double>::max()

private

Definition at line 225 of file convergenceacc.h.

◆ dmatHist_

std::vector<Eigen::MatrixXd> votca::xtp::ConvergenceAcc::dmatHist_

private

Definition at line 239 of file convergenceacc.h.

◆ energy_resets_

Index votca::xtp::ConvergenceAcc::energy_resets_ = 0

private

Definition at line 250 of file convergenceacc.h.

◆ errhist_

std::vector<double> votca::xtp::ConvergenceAcc::errhist_

private

Definition at line 240 of file convergenceacc.h.

◆ have_best_

bool votca::xtp::ConvergenceAcc::have_best_ = false

private

Definition at line 246 of file convergenceacc.h.

◆ iterations_since_reset_

Index votca::xtp::ConvergenceAcc::iterations_since_reset_ = kResetCooldown

private

Definition at line 256 of file convergenceacc.h.

◆ kEnergyRiseForADIIS

double votca::xtp::ConvergenceAcc::kEnergyRiseForADIIS = 1e-4

staticconstexprprivate

Definition at line 260 of file convergenceacc.h.

◆ kMaxEnergyResets

Index votca::xtp::ConvergenceAcc::kMaxEnergyResets = 5

staticconstexprprivate

Definition at line 255 of file convergenceacc.h.

◆ kRemovedShift

double votca::xtp::ConvergenceAcc::kRemovedShift = 1e3

staticconstexprprivate

Definition at line 233 of file convergenceacc.h.

◆ kResetCooldown

Index votca::xtp::ConvergenceAcc::kResetCooldown = 3

staticconstexprprivate

Definition at line 254 of file convergenceacc.h.

◆ log_

Logger* votca::xtp::ConvergenceAcc::log_

private

Definition at line 226 of file convergenceacc.h.

◆ mathist_

std::vector<Eigen::MatrixXd> votca::xtp::ConvergenceAcc::mathist_

private

Definition at line 238 of file convergenceacc.h.

◆ nocclevels_

Index votca::xtp::ConvergenceAcc::nocclevels_

private

Definition at line 262 of file convergenceacc.h.

◆ opt_

options votca::xtp::ConvergenceAcc::opt_

private

Definition at line 206 of file convergenceacc.h.

◆ removed_projector_

Eigen::MatrixXd votca::xtp::ConvergenceAcc::removed_projector_

private

Definition at line 232 of file convergenceacc.h.

◆ S_

const AOOverlap* votca::xtp::ConvergenceAcc::S_

private

Definition at line 227 of file convergenceacc.h.

◆ Sminusahalf

Eigen::MatrixXd votca::xtp::ConvergenceAcc::Sminusahalf

private

Definition at line 229 of file convergenceacc.h.

◆ totE_

std::vector<double> votca::xtp::ConvergenceAcc::totE_

private

Definition at line 243 of file convergenceacc.h.

◆ usedmixing_

bool votca::xtp::ConvergenceAcc::usedmixing_ = true

private

Definition at line 224 of file convergenceacc.h.

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

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

Classes

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Member Enumeration Documentation

◆ KSmode

Member Function Documentation

◆ Configure()

◆ DensityMatrix()

◆ DensityMatrixGroundState()

◆ DensityMatrixGroundState_frac()

◆ DensityMatrixGroundState_restricted_open()

◆ DensityMatrixGroundState_unres()

◆ DensityMatrixSpinResolved()

◆ getDeltaE()

◆ getDIIsError()

◆ getUseMixing()

◆ HistoryIsAligned()

◆ isConverged()

◆ Iterate()

◆ Levelshift()

◆ PrintConfigOptions()

◆ setLogger()

◆ setOverlap()

◆ SolveFockmatrix()

◆ StartNewSCF()

Member Data Documentation

◆ adiis_

◆ best_dmat_

◆ best_energy_

◆ best_H_

◆ diis_

◆ diiserror_

◆ dmatHist_

◆ energy_resets_

◆ errhist_

◆ have_best_

◆ iterations_since_reset_

◆ kEnergyRiseForADIIS

◆ kMaxEnergyResets

◆ kRemovedShift

◆ kResetCooldown

◆ log_

◆ mathist_

◆ nocclevels_

◆ opt_

◆ removed_projector_

◆ S_

◆ Sminusahalf

◆ totE_

◆ usedmixing_