votca::xtp::GaussianWriter Class Reference

#include <gaussianwriter.h>

Collaboration diagram for votca::xtp::GaussianWriter:

Public Member Functions
	GaussianWriter (Logger &log)
	~GaussianWriter ()=default
void	WriteFile (const std::string &basename, const Orbitals &orbitals, const QMState state=QMState(QMStateType::statetype::Gstate, 0, false), bool diff2gs=false) const
void	UseBSEOrbitals (bool flag)

Private Member Functions
Index	toGaussianL (L l) const
Eigen::MatrixXd	moCoefficients (const Orbitals &orbitals) const
Eigen::VectorXd	moEnergies (const Orbitals &orbitals) const
std::string	reorderedMOCoefficients (const Orbitals &orbitals) const
std::string	densityMatrixToString (const Orbitals &orbitals, const QMState &state, bool diff2gs) const

Private Attributes
Logger &	log_
bool	use_bse_orbitals_ = false
std::array< Index, 49 >	gaussianMultipliers
std::array< Index, 49 >	gaussianOrder

Detailed Description

Definition at line 33 of file gaussianwriter.h.

Constructor & Destructor Documentation

GaussianWriter()

votca::xtp::GaussianWriter::GaussianWriter ( Logger & log )

inline

Definition at line 35 of file gaussianwriter.h.

~GaussianWriter()

votca::xtp::GaussianWriter::~GaussianWriter ( )

default

Member Function Documentation

densityMatrixToString()

std::string votca::xtp::GaussianWriter::densityMatrixToString ( const Orbitals & orbitals, const QMState & state, bool diff2gs ) const

private

Definition at line 86 of file gaussianwriter.cc.

moCoefficients()

Eigen::MatrixXd votca::xtp::GaussianWriter::moCoefficients ( const Orbitals & orbitals ) const

private

Definition at line 45 of file gaussianwriter.cc.

moEnergies()

Eigen::VectorXd votca::xtp::GaussianWriter::moEnergies ( const Orbitals & orbitals ) const

private

Definition at line 52 of file gaussianwriter.cc.

reorderedMOCoefficients()

std::string votca::xtp::GaussianWriter::reorderedMOCoefficients ( const Orbitals & orbitals ) const

private

Definition at line 62 of file gaussianwriter.cc.

toGaussianL()

Index votca::xtp::GaussianWriter::toGaussianL ( L l ) const

private

Definition at line 34 of file gaussianwriter.cc.

UseBSEOrbitals()

void votca::xtp::GaussianWriter::UseBSEOrbitals ( bool flag )

inline

If true, write the orbitals the BSE was solved in (Orbitals::BSEOrbitals, i.e. the QSGW-rotated orbitals and QP energies in the qp window for a QSGW run) instead of the DFT orbitals. Identical for G0W0/evGW.

Definition at line 47 of file gaussianwriter.h.

WriteFile()

void votca::xtp::GaussianWriter::WriteFile	(	const std::string &	basename,
		const Orbitals &	orbitals,
		const QMState	state = QMState(QMStateType::statetype::Gstate,                                               0, false),
		bool	diff2gs = false ) const

Definition at line 119 of file gaussianwriter.cc.

Member Data Documentation

gaussianMultipliers

std::array<Index, 49> votca::xtp::GaussianWriter::gaussianMultipliers

private

Definition at line 59 of file gaussianwriter.h.

gaussianOrder

std::array<Index, 49> votca::xtp::GaussianWriter::gaussianOrder

private

Initial value:

                        ={{
          0, 
          1,-1,0, 
          0,1,-1,2,-2, 
          0,1,-1,2,-2,3,-3, 
          0,1,-1,2,-2,3,-3,4,-4, 
          0,1,-1,2,-2,3,-3,4,-4,5,-5, 
          0,1,-1,2,-2,3,-3,4,-4,5,-5,6,-6 
}}

Definition at line 62 of file gaussianwriter.h.

log_

Logger& votca::xtp::GaussianWriter::log_

private

Definition at line 50 of file gaussianwriter.h.

use_bse_orbitals_

bool votca::xtp::GaussianWriter::use_bse_orbitals_ = false

private

Definition at line 51 of file gaussianwriter.h.

---

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

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