#include <uks_convergenceacc.h>

Collaboration diagram for votca::xtp::UKSConvergenceAcc:

[legend]

Classes
struct	SpinDensity
struct	SpinFock

Public Types
using	options = ConvergenceAcc::options
using	KSmode = ConvergenceAcc::KSmode
using	CoupledFockBuilder
using	OrbitalHessian

Public Member Functions
void	Configure (const options &opt_alpha, const options &opt_beta)
void	setLogger (Logger *log)
void	setOverlap (AOOverlap &S, double etol)
void	setCoupledFockBuilder (const CoupledFockBuilder &builder)
void	setOrbitalHessian (const OrbitalHessian &hessian)
SpinDensity	DensityMatrix (const tools::EigenSystem &MOs_alpha, const tools::EigenSystem &MOs_beta) const
SpinDensity	Iterate (const SpinDensity &dmat, SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE)
tools::EigenSystem	SolveFockmatrix (const Eigen::MatrixXd &H) const
Eigen::MatrixXd	UnflattenRotation (const Eigen::VectorXd &v_ov, Index nao, Index nocclevels) const
std::pair< Eigen::MatrixXd, Eigen::MatrixXd >	UnflattenCoupledRotation (const Eigen::VectorXd &v, Index nao_alpha, Index nocclevels_alpha, Index nao_beta, Index nocclevels_beta) const
Eigen::VectorXd	BuildCoupledSigmaVector (const Eigen::VectorXd &v, const Eigen::MatrixXd &C_alpha, Index nocclevels_alpha, const Eigen::MatrixXd &C_beta, Index nocclevels_beta, const CoupledFockBuilder &coupled_fock_builder, double finite_diff_step=1e-3) const
std::pair< Eigen::MatrixXd, Eigen::MatrixXd >	CoupledAugmentedHessianStep (const Eigen::MatrixXd &H_AO_alpha, const tools::EigenSystem &MOs_alpha, Index nocclevels_alpha, const Eigen::MatrixXd &H_AO_beta, const tools::EigenSystem &MOs_beta, Index nocclevels_beta, const CoupledFockBuilder &coupled_fock_builder, double trust_radius, double &predicted_energy_change) const
Eigen::MatrixXd	DirectMinimizationRotation (const Eigen::MatrixXd &H_AO, const tools::EigenSystem &MOs, Index nocclevels, double &predicted_energy_change) const
bool	isConverged () const
double	getDIIsError () const
double	getDeltaE () const
bool	getUseMixing () const

Static Public Attributes
static constexpr double	EnergyGradientScale = -2.0

Private Member Functions
Eigen::MatrixXd	DensityMatrixGroundState_unres (const Eigen::MatrixXd &MOs, Index nocclevels) const
void	Levelshift (Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old, const options &opt, Index nocclevels) const
Eigen::MatrixXd	BuildErrorMatrix (const Eigen::MatrixXd &dmat, const Eigen::MatrixXd &H) const
double	CombinedError (const Eigen::MatrixXd &err_alpha, const Eigen::MatrixXd &err_beta) const
bool	TrailingAverageStalled () const
SpinDensity	SecondOrderStep (const SpinDensity &dmat, const SpinFock &H, tools::EigenSystem &MOs_alpha, tools::EigenSystem &MOs_beta, double totE)

Private Attributes
options	opt_alpha_
options	opt_beta_
AOOverlap *	S_ = nullptr
Logger *	log_ = nullptr
Eigen::MatrixXd	Sminusahalf
CoupledFockBuilder	coupled_fock_builder_
OrbitalHessian	orbital_hessian_
bool	analytic_hessian_failed_ = false
Index	nocclevels_alpha_ = 0
Index	nocclevels_beta_ = 0
std::vector< Eigen::MatrixXd >	mathist_alpha_
std::vector< Eigen::MatrixXd >	mathist_beta_
std::vector< Eigen::MatrixXd >	dmatHist_alpha_
std::vector< Eigen::MatrixXd >	dmatHist_beta_
std::vector< double >	totE_
DIIS	diis_
ADIIS	adiis_
double	diiserror_ = 1.0
std::vector< double >	errhist_
Eigen::MatrixXd	removed_projector_
bool	usedmixing_ = true
Index	consecutive_adiis_failures_ = 0
std::vector< double >	diiserror_history_
Index	total_iteration_count_ = 0
bool	direct_min_pending_ = false
double	direct_min_pre_energy_ = 0.0
double	direct_min_predicted_change_ = 0.0
Eigen::MatrixXd	direct_min_pre_MOs_alpha_
Eigen::MatrixXd	direct_min_pre_MOs_beta_
Eigen::VectorXd	direct_min_pre_MOs_alpha_energies_
Eigen::VectorXd	direct_min_pre_MOs_beta_energies_
SpinFock	direct_min_pre_H_
double	direct_min_linear_ = 0.0
double	direct_min_step_norm_ = 0.0
double	last_step_linear_ = 0.0
double	last_step_norm_ = 0.0
trah::Subspace	trah_subspace_
bool	last_rejected_ = false
trah::TrustRadius	trust_ {0.5}
trah::StepOptions	trah_options_
bool	trah_active_ = false
bool	direct_min_floor_hit_ = false

Static Private Attributes
static constexpr double	kEnergyRiseForADIIS = 1e-4
static constexpr double	kRemovedShift = 1e3
static constexpr Index	kMaxConsecutiveADIISFailures = 5
static constexpr Index	kTrailingWindowSize = 10
static constexpr Index	kAutoStartIteration = 50
static constexpr double	kMeanRatioTolerance = 1.125
static constexpr double	kMinTrustRadius = 3e-3
static constexpr double	kDensityMismatchTolerance = 1e-8

Detailed Description

Definition at line 42 of file uks_convergenceacc.h.

Member Typedef Documentation

◆ CoupledFockBuilder

using votca::xtp::UKSConvergenceAcc::CoupledFockBuilder

Initial value:

 
std::function<SpinFock(const Eigen::MatrixXd& ,
                       const Eigen::MatrixXd& )>

Builds both AO Fock matrices (H0 + Coulomb + exchange + XC) from both spin densities together. Used by CoupledAugmentedHessianStep/BuildCoupledSigmaVector to include the alpha-beta coupling (shared Coulomb potential, cross-spin XC kernel); a decoupled treatment failed to converge in cases where ORCA's coupled TRAH converges. Set by DFTEngine (setCoupledFockBuilder), which owns the integral and XC machinery.

Definition at line 66 of file uks_convergenceacc.h.

◆ KSmode

using votca::xtp::UKSConvergenceAcc::KSmode = ConvergenceAcc::KSmode

Definition at line 45 of file uks_convergenceacc.h.

◆ options

using votca::xtp::UKSConvergenceAcc::options = ConvergenceAcc::options

Definition at line 44 of file uks_convergenceacc.h.

◆ OrbitalHessian

using votca::xtp::UKSConvergenceAcc::OrbitalHessian

Initial value:

std::function<Eigen::MatrixXd(
     const tools::EigenSystem& MOs_alpha, const tools::EigenSystem& MOs_beta,
     const Eigen::MatrixXd& F_alpha, const Eigen::MatrixXd& F_beta,
     const Eigen::MatrixXd& X)>

Analytic UKS energy Hessian d^2E/dx dx (both channels, layout of trah.h) at the orbitals (MOs_alpha, MOs_beta) with Fock matrices (F_alpha, F_beta), applied to the columns of X. If set, it replaces the finite-difference products of BuildCoupledSigmaVector; if it throws (no second derivatives in libxc), those are used instead.

Definition at line 82 of file uks_convergenceacc.h.

Member Function Documentation

◆ BuildCoupledSigmaVector()

Eigen::VectorXd votca::xtp::UKSConvergenceAcc::BuildCoupledSigmaVector	(	const Eigen::VectorXd &	v,
		const Eigen::MatrixXd &	C_alpha,
		Index	nocclevels_alpha,
		const Eigen::MatrixXd &	C_beta,
		Index	nocclevels_beta,
		const CoupledFockBuilder &	coupled_fock_builder,
		double	finite_diff_step = 1e-3 ) const

Product of the energy Hessian d^2E/dx dx (both spin channels, with the alpha-beta coupling through J and the XC kernel) with v: a central finite difference of EnergyGradientScale * F_ia along v, with BOTH channels rotated together and one coupled_fock_builder call per displacement. Layout as UnflattenCoupledRotation: alpha block first.

Definition at line 132 of file uks_convergenceacc.cc.

◆ BuildErrorMatrix()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::BuildErrorMatrix	(	const Eigen::MatrixXd &	dmat,
		const Eigen::MatrixXd &	H ) const

private

Definition at line 425 of file uks_convergenceacc.cc.

◆ CombinedError()

double votca::xtp::UKSConvergenceAcc::CombinedError	(	const Eigen::MatrixXd &	err_alpha,
		const Eigen::MatrixXd &	err_beta ) const

private

Definition at line 431 of file uks_convergenceacc.cc.

◆ Configure()

void votca::xtp::UKSConvergenceAcc::Configure	(	const options &	opt_alpha,
		const options &	opt_beta )

Definition at line 32 of file uks_convergenceacc.cc.

◆ CoupledAugmentedHessianStep()

std::pair< Eigen::MatrixXd, Eigen::MatrixXd > votca::xtp::UKSConvergenceAcc::CoupledAugmentedHessianStep	(	const Eigen::MatrixXd &	H_AO_alpha,
		const tools::EigenSystem &	MOs_alpha,
		Index	nocclevels_alpha,
		const Eigen::MatrixXd &	H_AO_beta,
		const tools::EigenSystem &	MOs_beta,
		Index	nocclevels_beta,
		const CoupledFockBuilder &	coupled_fock_builder,
		double	trust_radius,
		double &	predicted_energy_change ) const

TRAH step (trah::Step) over the combined (alpha+beta) rotation space, with Hessian products from the analytic OrbitalHessian if set (else BuildCoupledSigmaVector with coupled_fock_builder) and the orbitals rotated by exp(kappa). Returns both new MO coefficient matrices and, in predicted_energy_change, g.x + 1/2 x.H.x of the step taken (used by Iterate's Fletcher accept/reject check).

Definition at line 289 of file uks_convergenceacc.cc.

◆ DensityMatrix()

UKSConvergenceAcc::SpinDensity votca::xtp::UKSConvergenceAcc::DensityMatrix	(	const tools::EigenSystem &	MOs_alpha,
		const tools::EigenSystem &	MOs_beta ) const

Definition at line 394 of file uks_convergenceacc.cc.

◆ DensityMatrixGroundState_unres()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::DensityMatrixGroundState_unres	(	const Eigen::MatrixXd &	MOs,
		Index	nocclevels ) const

private

Definition at line 385 of file uks_convergenceacc.cc.

◆ DirectMinimizationRotation()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::DirectMinimizationRotation	(	const Eigen::MatrixXd &	H_AO,
		const tools::EigenSystem &	MOs,
		Index	nocclevels,
		double &	predicted_energy_change ) const

Diagonal-Hessian direct-minimisation step for one spin channel, used when no coupled Fock builder is set (e.g. the atomic UKS guess): kappa_ia = -g_ia / h_ia with g_ia = -2 F_ia and h_ia = 2 (eps_a - eps_i) (gaps below 1e-3 Ha raised to 1e-3), each element clamped to 0.1 and the whole step to the current trust radius (Frobenius norm of the antisymmetric kappa). predicted_energy_change: the model's Sum_ia [g_ia kappa_ia + 1/2 h_ia kappa_ia^2] for the step taken.

Definition at line 211 of file uks_convergenceacc.cc.

◆ getDeltaE()

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

Definition at line 771 of file uks_convergenceacc.cc.

◆ getDIIsError()

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

inline

Definition at line 162 of file uks_convergenceacc.h.

◆ getUseMixing()

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

inline

Definition at line 164 of file uks_convergenceacc.h.

◆ isConverged()

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

Definition at line 778 of file uks_convergenceacc.cc.

◆ Iterate()

UKSConvergenceAcc::SpinDensity votca::xtp::UKSConvergenceAcc::Iterate	(	const SpinDensity &	dmat,
		SpinFock &	H,
		tools::EigenSystem &	MOs_alpha,
		tools::EigenSystem &	MOs_beta,
		double	totE )

Definition at line 437 of file uks_convergenceacc.cc.

◆ Levelshift()

void votca::xtp::UKSConvergenceAcc::Levelshift	(	Eigen::MatrixXd &	H,
		const Eigen::MatrixXd &	MOs_old,
		const options &	opt,
		Index	nocclevels ) const

private

Definition at line 405 of file uks_convergenceacc.cc.

◆ SecondOrderStep()

UKSConvergenceAcc::SpinDensity votca::xtp::UKSConvergenceAcc::SecondOrderStep	(	const SpinDensity &	dmat,
		const SpinFock &	H,
		tools::EigenSystem &	MOs_alpha,
		tools::EigenSystem &	MOs_beta,
		double	totE )

private

One second-order step from the current orbitals (or their density first, if dmat is not it); see Iterate.

Definition at line 705 of file uks_convergenceacc.cc.

◆ setCoupledFockBuilder()

void votca::xtp::UKSConvergenceAcc::setCoupledFockBuilder ( const CoupledFockBuilder & builder )

inline

Definition at line 73 of file uks_convergenceacc.h.

◆ setLogger()

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

Definition at line 46 of file uks_convergenceacc.cc.

◆ setOrbitalHessian()

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

inline

Definition at line 86 of file uks_convergenceacc.h.

◆ setOverlap()

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

Definition at line 48 of file uks_convergenceacc.cc.

◆ SolveFockmatrix()

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

Definition at line 85 of file uks_convergenceacc.cc.

◆ TrailingAverageStalled()

bool votca::xtp::UKSConvergenceAcc::TrailingAverageStalled ( ) const

private

Definition at line 688 of file uks_convergenceacc.cc.

◆ UnflattenCoupledRotation()

std::pair< Eigen::MatrixXd, Eigen::MatrixXd > votca::xtp::UKSConvergenceAcc::UnflattenCoupledRotation	(	const Eigen::VectorXd &	v,
		Index	nao_alpha,
		Index	nocclevels_alpha,
		Index	nao_beta,
		Index	nocclevels_beta ) const

Coupled analogue of UnflattenRotation: splits v (size n_ov_alpha + n_ov_beta, alpha block first) into the antisymmetric rotation matrices kappa_alpha (nao_alpha x nao_alpha) and kappa_beta (nao_beta x nao_beta). Public for unit tests.

Definition at line 117 of file uks_convergenceacc.cc.

◆ UnflattenRotation()

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::UnflattenRotation	(	const Eigen::VectorXd &	v_ov,
		Index	nao,
		Index	nocclevels ) const

One column of the Davidson trial-vector matrix V, containing [v0; v_ov] (the scalar augmented component and the flattened occ-virt rotation-space vector), mapped back to a full nao x nao antisymmetric matrix (occ-virt/virt-occ blocks only, matching DirectMinimizationRotation's convention), used to apply a trial rotation when building the finite-difference sigma vector. Public for unit tests (test_uks_convergenceacc.cc).

Definition at line 102 of file uks_convergenceacc.cc.

Member Data Documentation

◆ adiis_

ADIIS votca::xtp::UKSConvergenceAcc::adiis_

private

Definition at line 208 of file uks_convergenceacc.h.

◆ analytic_hessian_failed_

bool votca::xtp::UKSConvergenceAcc::analytic_hessian_failed_ = false

mutableprivate

Definition at line 196 of file uks_convergenceacc.h.

◆ consecutive_adiis_failures_

Index votca::xtp::UKSConvergenceAcc::consecutive_adiis_failures_ = 0

private

Definition at line 223 of file uks_convergenceacc.h.

◆ coupled_fock_builder_

CoupledFockBuilder votca::xtp::UKSConvergenceAcc::coupled_fock_builder_

private

Definition at line 194 of file uks_convergenceacc.h.

◆ diis_

DIIS votca::xtp::UKSConvergenceAcc::diis_

private

Definition at line 207 of file uks_convergenceacc.h.

◆ diiserror_

double votca::xtp::UKSConvergenceAcc::diiserror_ = 1.0

private

Definition at line 210 of file uks_convergenceacc.h.

◆ diiserror_history_

std::vector<double> votca::xtp::UKSConvergenceAcc::diiserror_history_

private

Definition at line 231 of file uks_convergenceacc.h.

◆ direct_min_floor_hit_

bool votca::xtp::UKSConvergenceAcc::direct_min_floor_hit_ = false

private

Definition at line 264 of file uks_convergenceacc.h.

◆ direct_min_linear_

double votca::xtp::UKSConvergenceAcc::direct_min_linear_ = 0.0

private

Definition at line 248 of file uks_convergenceacc.h.

◆ direct_min_pending_

bool votca::xtp::UKSConvergenceAcc::direct_min_pending_ = false

private

Definition at line 240 of file uks_convergenceacc.h.

◆ direct_min_pre_energy_

double votca::xtp::UKSConvergenceAcc::direct_min_pre_energy_ = 0.0

private

Definition at line 241 of file uks_convergenceacc.h.

◆ direct_min_pre_H_

SpinFock votca::xtp::UKSConvergenceAcc::direct_min_pre_H_

private

Definition at line 247 of file uks_convergenceacc.h.

◆ direct_min_pre_MOs_alpha_

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::direct_min_pre_MOs_alpha_

private

Definition at line 243 of file uks_convergenceacc.h.

◆ direct_min_pre_MOs_alpha_energies_

Eigen::VectorXd votca::xtp::UKSConvergenceAcc::direct_min_pre_MOs_alpha_energies_

private

Definition at line 245 of file uks_convergenceacc.h.

◆ direct_min_pre_MOs_beta_

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::direct_min_pre_MOs_beta_

private

Definition at line 244 of file uks_convergenceacc.h.

◆ direct_min_pre_MOs_beta_energies_

Eigen::VectorXd votca::xtp::UKSConvergenceAcc::direct_min_pre_MOs_beta_energies_

private

Definition at line 246 of file uks_convergenceacc.h.

◆ direct_min_predicted_change_

double votca::xtp::UKSConvergenceAcc::direct_min_predicted_change_ = 0.0

private

Definition at line 242 of file uks_convergenceacc.h.

◆ direct_min_step_norm_

double votca::xtp::UKSConvergenceAcc::direct_min_step_norm_ = 0.0

private

Definition at line 249 of file uks_convergenceacc.h.

◆ dmatHist_alpha_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::dmatHist_alpha_

private

Definition at line 203 of file uks_convergenceacc.h.

◆ dmatHist_beta_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::dmatHist_beta_

private

Definition at line 204 of file uks_convergenceacc.h.

◆ EnergyGradientScale

double votca::xtp::UKSConvergenceAcc::EnergyGradientScale = -2.0

staticconstexpr

Orbital rotations C' = C (1 + kappa), with kappa_ia = x_ia (i occupied, a virtual) and kappa_ai = -x_ia, followed by Lowdin orthonormalisation. Occupied orbital i changes by -x_ia phi_a, so for one spin channel the energy gradient is dE/dx_ia = -2 F_ia, with F the Fock matrix in the current MO basis. All gradients, Hessian products and predicted energy changes of the second-order fallback use this scale.

Definition at line 124 of file uks_convergenceacc.h.

◆ errhist_

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

private

Definition at line 212 of file uks_convergenceacc.h.

◆ kAutoStartIteration

Index votca::xtp::UKSConvergenceAcc::kAutoStartIteration = 50

staticconstexprprivate

Definition at line 234 of file uks_convergenceacc.h.

◆ kDensityMismatchTolerance

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

staticconstexprprivate

Definition at line 268 of file uks_convergenceacc.h.

◆ kEnergyRiseForADIIS

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

staticconstexprprivate

Definition at line 214 of file uks_convergenceacc.h.

◆ kMaxConsecutiveADIISFailures

Index votca::xtp::UKSConvergenceAcc::kMaxConsecutiveADIISFailures = 5

staticconstexprprivate

Definition at line 224 of file uks_convergenceacc.h.

◆ kMeanRatioTolerance

double votca::xtp::UKSConvergenceAcc::kMeanRatioTolerance = 1.125

staticconstexprprivate

Definition at line 235 of file uks_convergenceacc.h.

◆ kMinTrustRadius

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

staticconstexprprivate

Definition at line 265 of file uks_convergenceacc.h.

◆ kRemovedShift

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

staticconstexprprivate

Definition at line 216 of file uks_convergenceacc.h.

◆ kTrailingWindowSize

Index votca::xtp::UKSConvergenceAcc::kTrailingWindowSize = 10

staticconstexprprivate

Definition at line 233 of file uks_convergenceacc.h.

◆ last_rejected_

bool votca::xtp::UKSConvergenceAcc::last_rejected_ = false

private

Definition at line 254 of file uks_convergenceacc.h.

◆ last_step_linear_

double votca::xtp::UKSConvergenceAcc::last_step_linear_ = 0.0

mutableprivate

Definition at line 250 of file uks_convergenceacc.h.

◆ last_step_norm_

double votca::xtp::UKSConvergenceAcc::last_step_norm_ = 0.0

mutableprivate

Definition at line 251 of file uks_convergenceacc.h.

◆ log_

Logger* votca::xtp::UKSConvergenceAcc::log_ = nullptr

private

Definition at line 191 of file uks_convergenceacc.h.

◆ mathist_alpha_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::mathist_alpha_

private

Definition at line 201 of file uks_convergenceacc.h.

◆ mathist_beta_

std::vector<Eigen::MatrixXd> votca::xtp::UKSConvergenceAcc::mathist_beta_

private

Definition at line 202 of file uks_convergenceacc.h.

◆ nocclevels_alpha_

Index votca::xtp::UKSConvergenceAcc::nocclevels_alpha_ = 0

private

Definition at line 198 of file uks_convergenceacc.h.

◆ nocclevels_beta_

Index votca::xtp::UKSConvergenceAcc::nocclevels_beta_ = 0

private

Definition at line 199 of file uks_convergenceacc.h.

◆ opt_alpha_

options votca::xtp::UKSConvergenceAcc::opt_alpha_

private

Definition at line 187 of file uks_convergenceacc.h.

◆ opt_beta_

options votca::xtp::UKSConvergenceAcc::opt_beta_

private

Definition at line 188 of file uks_convergenceacc.h.

◆ orbital_hessian_

OrbitalHessian votca::xtp::UKSConvergenceAcc::orbital_hessian_

private

Definition at line 195 of file uks_convergenceacc.h.

◆ removed_projector_

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::removed_projector_

private

Definition at line 215 of file uks_convergenceacc.h.

◆ S_

AOOverlap* votca::xtp::UKSConvergenceAcc::S_ = nullptr

private

Definition at line 190 of file uks_convergenceacc.h.

◆ Sminusahalf

Eigen::MatrixXd votca::xtp::UKSConvergenceAcc::Sminusahalf

private

Definition at line 192 of file uks_convergenceacc.h.

◆ total_iteration_count_

Index votca::xtp::UKSConvergenceAcc::total_iteration_count_ = 0

private

Definition at line 232 of file uks_convergenceacc.h.

◆ totE_

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

private

Definition at line 205 of file uks_convergenceacc.h.

◆ trah_active_

bool votca::xtp::UKSConvergenceAcc::trah_active_ = false

private

Definition at line 258 of file uks_convergenceacc.h.

◆ trah_options_

trah::StepOptions votca::xtp::UKSConvergenceAcc::trah_options_

private

Definition at line 256 of file uks_convergenceacc.h.

◆ trah_subspace_

trah::Subspace votca::xtp::UKSConvergenceAcc::trah_subspace_

mutableprivate

Definition at line 253 of file uks_convergenceacc.h.

◆ trust_

trah::TrustRadius votca::xtp::UKSConvergenceAcc::trust_ {0.5}

private

Definition at line 255 of file uks_convergenceacc.h.

◆ usedmixing_

bool votca::xtp::UKSConvergenceAcc::usedmixing_ = true

private

Definition at line 217 of file uks_convergenceacc.h.

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

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

Classes

Public Types

Public Member Functions

Static Public Attributes

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Member Typedef Documentation

◆ CoupledFockBuilder

◆ KSmode

◆ options

◆ OrbitalHessian

Member Function Documentation

◆ BuildCoupledSigmaVector()

◆ BuildErrorMatrix()

◆ CombinedError()

◆ Configure()

◆ CoupledAugmentedHessianStep()

◆ DensityMatrix()

◆ DensityMatrixGroundState_unres()

◆ DirectMinimizationRotation()

◆ getDeltaE()

◆ getDIIsError()

◆ getUseMixing()

◆ isConverged()

◆ Iterate()

◆ Levelshift()

◆ SecondOrderStep()

◆ setCoupledFockBuilder()

◆ setLogger()

◆ setOrbitalHessian()

◆ setOverlap()

◆ SolveFockmatrix()

◆ TrailingAverageStalled()

◆ UnflattenCoupledRotation()

◆ UnflattenRotation()

Member Data Documentation

◆ adiis_

◆ analytic_hessian_failed_

◆ consecutive_adiis_failures_

◆ coupled_fock_builder_

◆ diis_

◆ diiserror_

◆ diiserror_history_

◆ direct_min_floor_hit_

◆ direct_min_linear_

◆ direct_min_pending_

◆ direct_min_pre_energy_

◆ direct_min_pre_H_

◆ direct_min_pre_MOs_alpha_

◆ direct_min_pre_MOs_alpha_energies_

◆ direct_min_pre_MOs_beta_

◆ direct_min_pre_MOs_beta_energies_

◆ direct_min_predicted_change_

◆ direct_min_step_norm_

◆ dmatHist_alpha_

◆ dmatHist_beta_

◆ EnergyGradientScale

◆ errhist_

◆ kAutoStartIteration

◆ kDensityMismatchTolerance

◆ kEnergyRiseForADIIS

◆ kMaxConsecutiveADIISFailures

◆ kMeanRatioTolerance

◆ kMinTrustRadius

◆ kRemovedShift

◆ kTrailingWindowSize

◆ last_rejected_

◆ last_step_linear_

◆ last_step_norm_

◆ log_

◆ mathist_alpha_

◆ mathist_beta_

◆ nocclevels_alpha_

◆ nocclevels_beta_

◆ opt_alpha_

◆ opt_beta_

◆ orbital_hessian_

◆ removed_projector_