votca::xtp::ImaginaryAxisIntegration Class Reference

#include <ImaginaryAxisIntegration.h>

Collaboration diagram for votca::xtp::ImaginaryAxisIntegration:

Classes
struct	options

Public Member Functions
	ImaginaryAxisIntegration (const Eigen::VectorXd &energies, const TCMatrix_gwbse &Mmn)
void	configure (options opt, const RPA &rpa, const Eigen::MatrixXd &kDielMxInv_zero)
void	configure (options opt, const RPA_UKS &rpa, const Eigen::MatrixXd &kDielMxInv_zero)
double	SigmaGQDiag (double frequency, Index gw_level, double eta) const

Static Public Member Functions
static Eigen::VectorXd	RowQuadraticForms (const Eigen::MatrixXd &M, const Eigen::MatrixXd &K)
	q(i) = M.row(i) K M.row(i)^T for all rows of M.

Private Member Functions
template<class RPAType>
void	CalcDielInvVector (const RPAType &rpa, const Eigen::MatrixXd &kDielMxInv_zero)
void	CalcNodeTerms (const std::vector< Eigen::MatrixXd > &dielinv_matrices)

Private Attributes
options	opt_
std::unique_ptr< GaussianQuadratureBase >	gq_ = nullptr
const Eigen::VectorXd &	energies_
std::vector< Eigen::MatrixXd >	node_terms_
const TCMatrix_gwbse &	Mmn_

Detailed Description

Definition at line 34 of file ImaginaryAxisIntegration.h.

Constructor & Destructor Documentation

ImaginaryAxisIntegration()

votca::xtp::ImaginaryAxisIntegration::ImaginaryAxisIntegration	(	const Eigen::VectorXd &	energies,
		const TCMatrix_gwbse &	Mmn )

Definition at line 67 of file ImaginaryAxisIntegration.cc.

Member Function Documentation

CalcDielInvVector()

template<class RPAType>

template void votca::xtp::ImaginaryAxisIntegration::CalcDielInvVector< RPA_UKS > ( const RPAType & rpa, const Eigen::MatrixXd & kDielMxInv_zero )

private

Definition at line 98 of file ImaginaryAxisIntegration.cc.

CalcNodeTerms()

void votca::xtp::ImaginaryAxisIntegration::CalcNodeTerms ( const std::vector< Eigen::MatrixXd > & dielinv_matrices )

private

Definition at line 117 of file ImaginaryAxisIntegration.cc.

configure() [1/2]

void votca::xtp::ImaginaryAxisIntegration::configure	(	options	opt,
		const RPA &	rpa,
		const Eigen::MatrixXd &	kDielMxInv_zero )

Definition at line 71 of file ImaginaryAxisIntegration.cc.

configure() [2/2]

void votca::xtp::ImaginaryAxisIntegration::configure	(	options	opt,
		const RPA_UKS &	rpa,
		const Eigen::MatrixXd &	kDielMxInv_zero )

Definition at line 80 of file ImaginaryAxisIntegration.cc.

RowQuadraticForms()

Eigen::VectorXd votca::xtp::ImaginaryAxisIntegration::RowQuadraticForms ( const Eigen::MatrixXd & M, const Eigen::MatrixXd & K )

static

q(i) = M.row(i) K M.row(i)^T for all rows of M.

Definition at line 89 of file ImaginaryAxisIntegration.cc.

SigmaGQDiag()

double votca::xtp::ImaginaryAxisIntegration::SigmaGQDiag	(	double	frequency,
		Index	gw_level,
		double	eta ) const

Definition at line 157 of file ImaginaryAxisIntegration.cc.

Member Data Documentation

energies_

const Eigen::VectorXd& votca::xtp::ImaginaryAxisIntegration::energies_

private

Definition at line 77 of file ImaginaryAxisIntegration.h.

gq_

std::unique_ptr<GaussianQuadratureBase> votca::xtp::ImaginaryAxisIntegration::gq_ = nullptr

private

Definition at line 65 of file ImaginaryAxisIntegration.h.

Mmn_

const TCMatrix_gwbse& votca::xtp::ImaginaryAxisIntegration::Mmn_

private

Definition at line 79 of file ImaginaryAxisIntegration.h.

node_terms_

std::vector<Eigen::MatrixXd> votca::xtp::ImaginaryAxisIntegration::node_terms_

private

Definition at line 78 of file ImaginaryAxisIntegration.h.

opt_

options votca::xtp::ImaginaryAxisIntegration::opt_

private

Definition at line 63 of file ImaginaryAxisIntegration.h.

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

• xtp/include/votca/xtp/ImaginaryAxisIntegration.h
• xtp/src/libxtp/ImaginaryAxisIntegration.cc