votca::xtp::TCMatrix_gwbse Class Reference

#include <threecenter.h>

Inheritance diagram for votca::xtp::TCMatrix_gwbse:

Collaboration diagram for votca::xtp::TCMatrix_gwbse:

Public Member Functions
const Eigen::MatrixXd &	operator[] (Index i) const
Eigen::MatrixXd &	operator[] (Index i)
Index	auxsize () const
Index	get_mmin () const
Index	get_mmax () const
Index	get_nmin () const
Index	get_nmax () const
Index	msize () const
Index	nsize () const
void	Initialize (Index basissize, Index mmin, Index mmax, Index nmin, Index nmax)
void	Fill (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &dft_orbitals)
void	Rebuild ()
void	MultiplyRightWithAuxMatrix (const Eigen::MatrixXd &matrix)
void	Rotate (const Eigen::MatrixXd &U, Index qpmin, Index qpmax)
	Rotate the n-index (construction rows) of Mmn for QSGW.
Public Member Functions inherited from votca::xtp::TCMatrix
virtual	~TCMatrix ()=default
Index	Removedfunctions () const

Private Member Functions
void	Fill3cMO (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &dft_orbitals)

Private Attributes
std::vector< Eigen::MatrixXd >	matrix_
Index	mmin_
Index	mmax_
Index	nmin_
Index	nmax_
Index	ntotal_
Index	mtotal_
Index	auxbasissize_
const AOBasis *	auxbasis_ = nullptr
const AOBasis *	dftbasis_ = nullptr
const Eigen::MatrixXd *	dft_orbitals_ = nullptr

Additional Inherited Members
Public Types inherited from votca::xtp::TCMatrix
enum class	SpinChannel { Alpha , Beta }
Protected Attributes inherited from votca::xtp::TCMatrix
Index	removedfunctions_ = 0
Eigen::MatrixXd	inv_sqrt_

Detailed Description

Definition at line 70 of file threecenter.h.

Member Function Documentation

auxsize()

Index votca::xtp::TCMatrix_gwbse::auxsize ( ) const

inline

Definition at line 78 of file threecenter.h.

Fill()

void votca::xtp::TCMatrix_gwbse::Fill	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis,
		const Eigen::MatrixXd &	dft_orbitals )

Definition at line 72 of file threecenter.cc.

Fill3cMO()

void votca::xtp::TCMatrix_gwbse::Fill3cMO ( const AOBasis & auxbasis, const AOBasis & dftbasis, const Eigen::MatrixXd & dft_orbitals )

private

Definition at line 595 of file libint2_calls.cc.

get_mmax()

Index votca::xtp::TCMatrix_gwbse::get_mmax ( ) const

inline

Definition at line 82 of file threecenter.h.

get_mmin()

Index votca::xtp::TCMatrix_gwbse::get_mmin ( ) const

inline

Definition at line 80 of file threecenter.h.

get_nmax()

Index votca::xtp::TCMatrix_gwbse::get_nmax ( ) const

inline

Definition at line 86 of file threecenter.h.

get_nmin()

Index votca::xtp::TCMatrix_gwbse::get_nmin ( ) const

inline

Definition at line 84 of file threecenter.h.

Initialize()

void votca::xtp::TCMatrix_gwbse::Initialize	(	Index	basissize,
		Index	mmin,
		Index	mmax,
		Index	nmin,
		Index	nmax )

Definition at line 29 of file threecenter.cc.

msize()

Index votca::xtp::TCMatrix_gwbse::msize ( ) const

inline

Definition at line 88 of file threecenter.h.

MultiplyRightWithAuxMatrix()

void votca::xtp::TCMatrix_gwbse::MultiplyRightWithAuxMatrix

(

const Eigen::MatrixXd &

matrix

)

Definition at line 54 of file threecenter.cc.

nsize()

Index votca::xtp::TCMatrix_gwbse::nsize ( ) const

inline

Definition at line 90 of file threecenter.h.

operator[]() [1/2]

Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::operator[] ( Index i )

inline

Definition at line 76 of file threecenter.h.

operator[]() [2/2]

const Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::operator[] ( Index i ) const

inline

Definition at line 73 of file threecenter.h.

Rebuild()

void votca::xtp::TCMatrix_gwbse::Rebuild ( )

inline

Definition at line 99 of file threecenter.h.

Rotate()

void votca::xtp::TCMatrix_gwbse::Rotate	(	const Eigen::MatrixXd &	U,
		Index	qpmin,
		Index	qpmax )

Rotate the n-index (construction rows) of Mmn for QSGW.

In QSGW the self-energy matrix elements are in the DFT-MO basis (outer m-index unchanged). The internal construction sum over particle/hole states (inner n-rows) must use QP wavefunctions. This method rotates only the n-rows of ALL m-slices within the QP window block:

new_M[m].rows(qp_offset_n : qp_offset_n+qptotal) = U^T * old_M[m].rows(qp_offset_n : qp_offset_n+qptotal)

Rows outside the QP window remain as DFT-MOs (consistent with evGW). The outer m-index and auxiliary index are unchanged.

Parameters

U	Rotation matrix (qptotal x qptotal)
qpmin	First QP level (absolute MO index)
qpmax	Last QP level (absolute MO index)

Definition at line 108 of file threecenter.cc.

Member Data Documentation

auxbasis_

const AOBasis* votca::xtp::TCMatrix_gwbse::auxbasis_ = nullptr

private

Definition at line 136 of file threecenter.h.

auxbasissize_

Index votca::xtp::TCMatrix_gwbse::auxbasissize_

private

Definition at line 134 of file threecenter.h.

dft_orbitals_

const Eigen::MatrixXd* votca::xtp::TCMatrix_gwbse::dft_orbitals_ = nullptr

private

Definition at line 138 of file threecenter.h.

dftbasis_

const AOBasis* votca::xtp::TCMatrix_gwbse::dftbasis_ = nullptr

private

Definition at line 137 of file threecenter.h.

matrix_

std::vector<Eigen::MatrixXd> votca::xtp::TCMatrix_gwbse::matrix_

private

Definition at line 125 of file threecenter.h.

mmax_

Index votca::xtp::TCMatrix_gwbse::mmax_

private

Definition at line 129 of file threecenter.h.

mmin_

Index votca::xtp::TCMatrix_gwbse::mmin_

private

Definition at line 128 of file threecenter.h.

mtotal_

Index votca::xtp::TCMatrix_gwbse::mtotal_

private

Definition at line 133 of file threecenter.h.

nmax_

Index votca::xtp::TCMatrix_gwbse::nmax_

private

Definition at line 131 of file threecenter.h.

nmin_

Index votca::xtp::TCMatrix_gwbse::nmin_

private

Definition at line 130 of file threecenter.h.

ntotal_

Index votca::xtp::TCMatrix_gwbse::ntotal_

private

Definition at line 132 of file threecenter.h.

---

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

• xtp/include/votca/xtp/threecenter.h
• xtp/src/libxtp/libint2_calls.cc
• xtp/src/libxtp/threecenter.cc