#include <pmlocalization.h>

Collaboration diagram for votca::xtp::PMLocalization:

[legend]

Public Member Functions
	PMLocalization (Logger &log, const tools::Property &options)

void	computePML (Orbitals &orbitals)

void	computePML_UT (Orbitals &orbitals)

void	computePML_JS (Orbitals &orbitals)

Private Member Functions
double	cost (const Eigen::MatrixXd &W, const std::vector< Eigen::MatrixXd > &Sat_all, const Index nat) const

std::pair< double, Eigen::MatrixXd >	cost_derivative (const Eigen::MatrixXd &W, const std::vector< Eigen::MatrixXd > &Sat_all, const Index nat) const

Eigen::VectorXd	fit_polynomial (const Eigen::VectorXd &x, const Eigen::VectorXd &y) const

Eigen::VectorXcd	find_complex_roots (const Eigen::VectorXcd &coeff) const

double	find_smallest_step (const Eigen::VectorXd &coeff) const

Eigen::MatrixXcd	companion_matrix (const Eigen::VectorXcd &coeff) const

Eigen::MatrixXd	rotate_W (const double step, const Eigen::MatrixXd &W, const Eigen::VectorXcd &eval, const Eigen::MatrixXcd &evec) const

std::vector< Eigen::MatrixXd >	setup_pop_matrices (const Eigen::MatrixXd &occ_orbitals)

double	inner_prod (const Eigen::MatrixXd &A, const Eigen::MatrixXd &B) const

Eigen::MatrixX2d	rotateorbitals (const Eigen::MatrixX2d &maxorbs, Index s, Index t)

void	initial_penalty ()

void	update_penalty (Index s, Index t)

void	check_orthonormality ()

Eigen::VectorXd	calculate_lmo_energies (const Orbitals &orbitals)

std::pair< Eigen::MatrixXd, Eigen::VectorXd >	sort_lmos (const Eigen::VectorXd &energies)

Eigen::VectorXd	pop_per_atom (const Eigen::VectorXd &orbital)

Eigen::Vector2d	offdiag_penalty_elements (const Eigen::MatrixXd &s_overlap, Index s, Index t)

Private Attributes
Logger &	log_

std::string	method_

Eigen::MatrixXd	localized_orbitals_

AOBasis	aobasis_

Eigen::MatrixXd	overlap_

Index	n_occs_

Eigen::MatrixXd	A_

Eigen::MatrixXd	B_

Eigen::MatrixXd	PM_penalty_

Eigen::MatrixXd	MullikenPop_orb_per_atom_

Eigen::MatrixXd	W_

Eigen::MatrixXd	W_old_

Eigen::MatrixXd	H_

Eigen::MatrixXd	H_old_

Eigen::MatrixXd	G_

Eigen::MatrixXd	G_old_

double	J_

double	J_old_

double	J_threshold_ = 1e-8

double	G_threshold_ = 1e-5

std::vector< Index >	numfuncpatom_

Index	nrOfIterations_ = 0

double	convergence_limit_ = 0.0

Detailed Description

Definition at line 30 of file pmlocalization.h.

Constructor & Destructor Documentation

◆ PMLocalization()

votca::xtp::PMLocalization::PMLocalization	(	Logger &	log,
		const tools::Property &	options )

inline

Definition at line 32 of file pmlocalization.h.

Member Function Documentation

◆ calculate_lmo_energies()

Eigen::VectorXd votca::xtp::PMLocalization::calculate_lmo_energies ( const Orbitals & orbitals )

private

Definition at line 497 of file pmlocalization.cc.

◆ check_orthonormality()

void votca::xtp::PMLocalization::check_orthonormality ( )

private

Definition at line 507 of file pmlocalization.cc.

◆ companion_matrix()

Eigen::MatrixXcd votca::xtp::PMLocalization::companion_matrix ( const Eigen::VectorXcd & coeff ) const

private

Definition at line 155 of file pmlocalization.cc.

◆ computePML()

void votca::xtp::PMLocalization::computePML ( Orbitals & orbitals )

Definition at line 30 of file pmlocalization.cc.

◆ computePML_JS()

void votca::xtp::PMLocalization::computePML_JS ( Orbitals & orbitals )

Definition at line 400 of file pmlocalization.cc.

◆ computePML_UT()

void votca::xtp::PMLocalization::computePML_UT ( Orbitals & orbitals )

Definition at line 198 of file pmlocalization.cc.

◆ cost()

double votca::xtp::PMLocalization::cost	(	const Eigen::MatrixXd &	W,
		const std::vector< Eigen::MatrixXd > &	Sat_all,
		const Index	nat ) const

private

Definition at line 43 of file pmlocalization.cc.

◆ cost_derivative()

std::pair< double, Eigen::MatrixXd > votca::xtp::PMLocalization::cost_derivative	(	const Eigen::MatrixXd &	W,
		const std::vector< Eigen::MatrixXd > &	Sat_all,
		const Index	nat ) const

private

Definition at line 59 of file pmlocalization.cc.

◆ find_complex_roots()

Eigen::VectorXcd votca::xtp::PMLocalization::find_complex_roots ( const Eigen::VectorXcd & coeff ) const

private

Definition at line 131 of file pmlocalization.cc.

◆ find_smallest_step()

double votca::xtp::PMLocalization::find_smallest_step ( const Eigen::VectorXd & coeff ) const

private

Definition at line 101 of file pmlocalization.cc.

◆ fit_polynomial()

Eigen::VectorXd votca::xtp::PMLocalization::fit_polynomial	(	const Eigen::VectorXd &	x,
		const Eigen::VectorXd &	y ) const

private

Definition at line 79 of file pmlocalization.cc.

◆ initial_penalty()

void votca::xtp::PMLocalization::initial_penalty ( )

private

Definition at line 570 of file pmlocalization.cc.

◆ inner_prod()

double votca::xtp::PMLocalization::inner_prod	(	const Eigen::MatrixXd &	A,
		const Eigen::MatrixXd &	B ) const

inlineprivate

Definition at line 66 of file pmlocalization.h.

◆ offdiag_penalty_elements()

Eigen::Vector2d votca::xtp::PMLocalization::offdiag_penalty_elements	(	const Eigen::MatrixXd &	s_overlap,
		Index	s,
		Index	t )

private

Definition at line 666 of file pmlocalization.cc.

◆ pop_per_atom()

Eigen::VectorXd votca::xtp::PMLocalization::pop_per_atom ( const Eigen::VectorXd & orbital )

private

Definition at line 553 of file pmlocalization.cc.

◆ rotate_W()

Eigen::MatrixXd votca::xtp::PMLocalization::rotate_W	(	const double	step,
		const Eigen::MatrixXd &	W,
		const Eigen::VectorXcd &	eval,
		const Eigen::MatrixXcd &	evec ) const

private

Definition at line 184 of file pmlocalization.cc.

◆ rotateorbitals()

Eigen::MatrixX2d votca::xtp::PMLocalization::rotateorbitals	(	const Eigen::MatrixX2d &	maxorbs,
		Index	s,
		Index	t )

private

Definition at line 538 of file pmlocalization.cc.

◆ setup_pop_matrices()

std::vector< Eigen::MatrixXd > votca::xtp::PMLocalization::setup_pop_matrices ( const Eigen::MatrixXd & occ_orbitals )

private

Definition at line 608 of file pmlocalization.cc.

◆ sort_lmos()

std::pair< Eigen::MatrixXd, Eigen::VectorXd > votca::xtp::PMLocalization::sort_lmos ( const Eigen::VectorXd & energies )

private

Definition at line 472 of file pmlocalization.cc.

◆ update_penalty()

void votca::xtp::PMLocalization::update_penalty	(	Index	s,
		Index	t )

private

Definition at line 703 of file pmlocalization.cc.

Member Data Documentation

◆ A_

Eigen::MatrixXd votca::xtp::PMLocalization::A_

private

Definition at line 92 of file pmlocalization.h.

◆ aobasis_

AOBasis votca::xtp::PMLocalization::aobasis_

private

Definition at line 87 of file pmlocalization.h.

◆ B_

Eigen::MatrixXd votca::xtp::PMLocalization::B_

private

Definition at line 93 of file pmlocalization.h.

◆ convergence_limit_

double votca::xtp::PMLocalization::convergence_limit_ = 0.0

private

Definition at line 112 of file pmlocalization.h.

◆ G_

Eigen::MatrixXd votca::xtp::PMLocalization::G_

private

Definition at line 102 of file pmlocalization.h.

◆ G_old_

Eigen::MatrixXd votca::xtp::PMLocalization::G_old_

private

Definition at line 103 of file pmlocalization.h.

◆ G_threshold_

double votca::xtp::PMLocalization::G_threshold_ = 1e-5

private

Definition at line 107 of file pmlocalization.h.

◆ H_

Eigen::MatrixXd votca::xtp::PMLocalization::H_

private

Definition at line 100 of file pmlocalization.h.

◆ H_old_

Eigen::MatrixXd votca::xtp::PMLocalization::H_old_

private

Definition at line 101 of file pmlocalization.h.

◆ J_

double votca::xtp::PMLocalization::J_

private

Definition at line 104 of file pmlocalization.h.

◆ J_old_

double votca::xtp::PMLocalization::J_old_

private

Definition at line 105 of file pmlocalization.h.

◆ J_threshold_

double votca::xtp::PMLocalization::J_threshold_ = 1e-8

private

Definition at line 106 of file pmlocalization.h.

◆ localized_orbitals_

Eigen::MatrixXd votca::xtp::PMLocalization::localized_orbitals_

private

Definition at line 85 of file pmlocalization.h.

◆ log_

Logger& votca::xtp::PMLocalization::log_

private

Definition at line 42 of file pmlocalization.h.

◆ method_

std::string votca::xtp::PMLocalization::method_

private

Definition at line 44 of file pmlocalization.h.

◆ MullikenPop_orb_per_atom_

Eigen::MatrixXd votca::xtp::PMLocalization::MullikenPop_orb_per_atom_

private

Definition at line 95 of file pmlocalization.h.

◆ n_occs_

Index votca::xtp::PMLocalization::n_occs_

private

Definition at line 89 of file pmlocalization.h.

◆ nrOfIterations_

Index votca::xtp::PMLocalization::nrOfIterations_ = 0

private

Definition at line 111 of file pmlocalization.h.

◆ numfuncpatom_

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

private

Definition at line 109 of file pmlocalization.h.

◆ overlap_

Eigen::MatrixXd votca::xtp::PMLocalization::overlap_

private

Definition at line 88 of file pmlocalization.h.

◆ PM_penalty_

Eigen::MatrixXd votca::xtp::PMLocalization::PM_penalty_

private

Definition at line 94 of file pmlocalization.h.

◆ W_

Eigen::MatrixXd votca::xtp::PMLocalization::W_

private

Definition at line 98 of file pmlocalization.h.

◆ W_old_

Eigen::MatrixXd votca::xtp::PMLocalization::W_old_

private

Definition at line 99 of file pmlocalization.h.

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

xtp/include/votca/xtp/pmlocalization.h
xtp/src/libxtp/pmlocalization.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ PMLocalization()

Member Function Documentation

◆ calculate_lmo_energies()

◆ check_orthonormality()

◆ companion_matrix()

◆ computePML()

◆ computePML_JS()

◆ computePML_UT()

◆ cost()

◆ cost_derivative()

◆ find_complex_roots()

◆ find_smallest_step()

◆ fit_polynomial()

◆ initial_penalty()

◆ inner_prod()

◆ offdiag_penalty_elements()

◆ pop_per_atom()

◆ rotate_W()

◆ rotateorbitals()

◆ setup_pop_matrices()

◆ sort_lmos()

◆ update_penalty()

Member Data Documentation

◆ A_

◆ aobasis_

◆ B_

◆ convergence_limit_

◆ G_

◆ G_old_

◆ G_threshold_

◆ H_

◆ H_old_

◆ J_

◆ J_old_

◆ J_threshold_

◆ localized_orbitals_

◆ log_

◆ method_

◆ MullikenPop_orb_per_atom_

◆ n_occs_

◆ nrOfIterations_

◆ numfuncpatom_

◆ overlap_

◆ PM_penalty_

◆ W_

◆ W_old_