#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...
using	OrbitalHessian

Public Member Functions
void	Configure (const ConvergenceAcc::options &opt)
void	StartNewSCF ()
void	setOrbitalHessian (const OrbitalHessian &hessian)
bool	SecondOrderActive () const
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

Static Public Attributes
static constexpr double	EnergyGradientScale = -4.0

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
bool	SecondOrderAvailable () const
bool	SecondOrderStalled () const
Eigen::MatrixXd	SecondOrderStep (const Eigen::MatrixXd &dmat, const Eigen::MatrixXd &H, tools::EigenSystem &MOs, double totE)

Private Attributes
options	opt_
OrbitalHessian	orbital_hessian_
bool	trah_active_ = false
bool	trah_pending_ = false
bool	trah_disabled_ = false
trah::TrustRadius	trust_ {kInitialTrustRadius}
trah::StepOptions	trah_options_
double	trah_pre_energy_ = 0.0
double	trah_predicted_ = 0.0
double	trah_linear_ = 0.0
double	trah_step_norm_ = 0.0
tools::EigenSystem	trah_pre_MOs_
Eigen::MatrixXd	trah_pre_H_
trah::Subspace	trah_subspace_
bool	last_rejected_ = false
Index	consecutive_failures_ = 0
Index	scf_iterations_ = 0
std::vector< double >	error_history_
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	kInitialTrustRadius = 0.5
static constexpr double	kMinTrustRadius = 3e-3
static constexpr double	kDensityMismatchTolerance = 1e-8
static constexpr Index	kMaxConsecutiveFailures = 5
static constexpr Index	kAutoStartIteration = 50
static constexpr Index	kTrailingWindow = 10
static constexpr double	kMeanRatioTolerance = 1.125
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 44 of file convergenceacc.h.

Member Typedef Documentation

◆ OrbitalHessian

using votca::xtp::ConvergenceAcc::OrbitalHessian

Initial value:

std::function<Eigen::MatrixXd(
     const tools::EigenSystem& MOs, const Eigen::MatrixXd& F,
     const Eigen::MatrixXd& X)>

Closed-shell energy Hessian d^2E/dx dx (rotation layout of trah.h, x of the doubly occupied orbitals) at the orbitals MOs with AO Fock matrix F, applied to the columns of X. Set by DFTEngine; without it no second-order steps are taken.

Definition at line 162 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 47 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 122 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 663 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 538 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 572 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 617 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 550 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 646 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 192 of file convergenceacc.h.

◆ getDIIsError()

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

inline

Return the DIIS commutator norm from the latest iteration.

Definition at line 208 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 212 of file convergenceacc.h.

◆ HistoryIsAligned()

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

Definition at line 312 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 180 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 99 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 499 of file convergenceacc.cc.

◆ PrintConfigOptions()

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

Print the active convergence-acceleration settings to the logger.

Definition at line 432 of file convergenceacc.cc.

◆ SecondOrderActive()

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

inline

Definition at line 171 of file convergenceacc.h.

◆ SecondOrderAvailable()

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

inlineprivate

Definition at line 256 of file convergenceacc.h.

◆ SecondOrderStalled()

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

private

Definition at line 332 of file convergenceacc.cc.

◆ SecondOrderStep()

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

private

Definition at line 355 of file convergenceacc.cc.

◆ setLogger()

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

inline

Attach the logger used for convergence diagnostics.

Definition at line 173 of file convergenceacc.h.

◆ setOrbitalHessian()

void votca::xtp::ConvergenceAcc::setOrbitalHessian ( const OrbitalHessian & hessian )

inline

Definition at line 165 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 41 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 474 of file convergenceacc.cc.

◆ StartNewSCF()

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

inline

Definition at line 143 of file convergenceacc.h.

Member Data Documentation

◆ adiis_

ADIIS votca::xtp::ConvergenceAcc::adiis_

private

Definition at line 333 of file convergenceacc.h.

◆ best_dmat_

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

private

Definition at line 318 of file convergenceacc.h.

◆ best_energy_

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

private

Definition at line 317 of file convergenceacc.h.

◆ best_H_

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

private

Definition at line 319 of file convergenceacc.h.

◆ consecutive_failures_

Index votca::xtp::ConvergenceAcc::consecutive_failures_ = 0

private

Definition at line 286 of file convergenceacc.h.

◆ diis_

DIIS votca::xtp::ConvergenceAcc::diis_

private

Definition at line 334 of file convergenceacc.h.

◆ diiserror_

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

private

Definition at line 295 of file convergenceacc.h.

◆ dmatHist_

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

private

Definition at line 309 of file convergenceacc.h.

◆ energy_resets_

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

private

Definition at line 320 of file convergenceacc.h.

◆ EnergyGradientScale

double votca::xtp::ConvergenceAcc::EnergyGradientScale = -4.0

staticconstexpr

dE/dx_ia = EnergyGradientScale * F_ia for doubly occupied orbitals (C' = C exp(kappa), kappa_ia = x_ia, kappa_ai = -x_ia).

Definition at line 170 of file convergenceacc.h.

◆ errhist_

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

private

Definition at line 310 of file convergenceacc.h.

◆ error_history_

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

private

Definition at line 288 of file convergenceacc.h.

◆ have_best_

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

private

Definition at line 316 of file convergenceacc.h.

◆ iterations_since_reset_

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

private

Definition at line 326 of file convergenceacc.h.

◆ kAutoStartIteration

Index votca::xtp::ConvergenceAcc::kAutoStartIteration = 50

staticconstexprprivate

Definition at line 290 of file convergenceacc.h.

◆ kDensityMismatchTolerance

double votca::xtp::ConvergenceAcc::kDensityMismatchTolerance = 1e-8

staticconstexprprivate

Definition at line 270 of file convergenceacc.h.

◆ kEnergyRiseForADIIS

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

staticconstexprprivate

Definition at line 330 of file convergenceacc.h.

◆ kInitialTrustRadius

double votca::xtp::ConvergenceAcc::kInitialTrustRadius = 0.5

staticconstexprprivate

Definition at line 268 of file convergenceacc.h.

◆ kMaxConsecutiveFailures

Index votca::xtp::ConvergenceAcc::kMaxConsecutiveFailures = 5

staticconstexprprivate

Definition at line 289 of file convergenceacc.h.

◆ kMaxEnergyResets

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

staticconstexprprivate

Definition at line 325 of file convergenceacc.h.

◆ kMeanRatioTolerance

double votca::xtp::ConvergenceAcc::kMeanRatioTolerance = 1.125

staticconstexprprivate

Definition at line 292 of file convergenceacc.h.

◆ kMinTrustRadius

double votca::xtp::ConvergenceAcc::kMinTrustRadius = 3e-3

staticconstexprprivate

Definition at line 269 of file convergenceacc.h.

◆ kRemovedShift

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

staticconstexprprivate

Definition at line 303 of file convergenceacc.h.

◆ kResetCooldown

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

staticconstexprprivate

Definition at line 324 of file convergenceacc.h.

◆ kTrailingWindow

Index votca::xtp::ConvergenceAcc::kTrailingWindow = 10

staticconstexprprivate

Definition at line 291 of file convergenceacc.h.

◆ last_rejected_

bool votca::xtp::ConvergenceAcc::last_rejected_ = false

private

Definition at line 281 of file convergenceacc.h.

◆ log_

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

private

Definition at line 296 of file convergenceacc.h.

◆ mathist_

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

private

Definition at line 308 of file convergenceacc.h.

◆ nocclevels_

Index votca::xtp::ConvergenceAcc::nocclevels_

private

Definition at line 332 of file convergenceacc.h.

◆ opt_

options votca::xtp::ConvergenceAcc::opt_

private

Definition at line 237 of file convergenceacc.h.

◆ orbital_hessian_

OrbitalHessian votca::xtp::ConvergenceAcc::orbital_hessian_

private

Definition at line 264 of file convergenceacc.h.

◆ removed_projector_

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

private

Definition at line 302 of file convergenceacc.h.

◆ S_

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

private

Definition at line 297 of file convergenceacc.h.

◆ scf_iterations_

Index votca::xtp::ConvergenceAcc::scf_iterations_ = 0

private

Definition at line 287 of file convergenceacc.h.

◆ Sminusahalf

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

private

Definition at line 299 of file convergenceacc.h.

◆ totE_

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

private

Definition at line 313 of file convergenceacc.h.

◆ trah_active_

bool votca::xtp::ConvergenceAcc::trah_active_ = false

private

Definition at line 265 of file convergenceacc.h.

◆ trah_disabled_

bool votca::xtp::ConvergenceAcc::trah_disabled_ = false

private

Definition at line 267 of file convergenceacc.h.

◆ trah_linear_

double votca::xtp::ConvergenceAcc::trah_linear_ = 0.0

private

Definition at line 275 of file convergenceacc.h.

◆ trah_options_

trah::StepOptions votca::xtp::ConvergenceAcc::trah_options_

private

Definition at line 272 of file convergenceacc.h.

◆ trah_pending_

bool votca::xtp::ConvergenceAcc::trah_pending_ = false

private

Definition at line 266 of file convergenceacc.h.

◆ trah_pre_energy_

double votca::xtp::ConvergenceAcc::trah_pre_energy_ = 0.0

private

Definition at line 273 of file convergenceacc.h.

◆ trah_pre_H_

Eigen::MatrixXd votca::xtp::ConvergenceAcc::trah_pre_H_

private

Definition at line 278 of file convergenceacc.h.

◆ trah_pre_MOs_

tools::EigenSystem votca::xtp::ConvergenceAcc::trah_pre_MOs_

private

Definition at line 277 of file convergenceacc.h.

◆ trah_predicted_

double votca::xtp::ConvergenceAcc::trah_predicted_ = 0.0

private

Definition at line 274 of file convergenceacc.h.

◆ trah_step_norm_

double votca::xtp::ConvergenceAcc::trah_step_norm_ = 0.0

private

Definition at line 276 of file convergenceacc.h.

◆ trah_subspace_

trah::Subspace votca::xtp::ConvergenceAcc::trah_subspace_

private

Definition at line 280 of file convergenceacc.h.

◆ trust_

trah::TrustRadius votca::xtp::ConvergenceAcc::trust_ {kInitialTrustRadius}

private

Definition at line 271 of file convergenceacc.h.

◆ usedmixing_

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

private

Definition at line 294 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

Static Public Attributes

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Member Typedef Documentation

◆ OrbitalHessian

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()

◆ SecondOrderActive()

◆ SecondOrderAvailable()

◆ SecondOrderStalled()

◆ SecondOrderStep()

◆ setLogger()

◆ setOrbitalHessian()

◆ setOverlap()

◆ SolveFockmatrix()

◆ StartNewSCF()

Member Data Documentation

◆ adiis_

◆ best_dmat_

◆ best_energy_

◆ best_H_

◆ consecutive_failures_

◆ diis_

◆ diiserror_

◆ dmatHist_

◆ energy_resets_

◆ EnergyGradientScale

◆ errhist_

◆ error_history_

◆ have_best_

◆ iterations_since_reset_

◆ kAutoStartIteration

◆ kDensityMismatchTolerance

◆ kEnergyRiseForADIIS

◆ kInitialTrustRadius

◆ kMaxConsecutiveFailures

◆ kMaxEnergyResets

◆ kMeanRatioTolerance

◆ kMinTrustRadius

◆ kRemovedShift

◆ kResetCooldown

◆ kTrailingWindow

◆ last_rejected_

◆ log_

◆ mathist_

◆ nocclevels_

◆ opt_

◆ orbital_hessian_

◆ removed_projector_

◆ S_

◆ scf_iterations_

◆ Sminusahalf

◆ totE_

◆ trah_active_

◆ trah_disabled_

◆ trah_linear_

◆ trah_options_

◆ trah_pending_

◆ trah_pre_energy_