#include <threecenter.h>

Inheritance diagram for votca::xtp::TCMatrix_gwbse:

Collaboration diagram for votca::xtp::TCMatrix_gwbse:

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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)
const Eigen::MatrixXd &	InvSqrt () const
const Eigen::MatrixXd &	AuxFrame () const
void	RestoreAuxFrame (const Eigen::MatrixXd &frame)
Eigen::MatrixXd	ToCurrentAuxFrame (const Eigen::MatrixXd &K) const
bool	AuxFrameIsOrthogonal () const
void	DressAuxIndex (const Eigen::MatrixXd &S)
	Dress the auxiliary index with S: M_fill -> M_fill S.
void	UndressAuxIndex ()
bool	Dressed () const
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

Static Public Attributes
static constexpr double	metric_tolerance = 5e-7

Private Member Functions
void	MultiplyInFillFrame (const Eigen::MatrixXd &A)
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_
Eigen::MatrixXd	aux_frame_
bool	aux_frame_known_ = true
Eigen::MatrixXd	dressing_
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

◆ AuxFrame()

const Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::AuxFrame ( ) const

inline

Definition at line 137 of file threecenter.h.

◆ AuxFrameIsOrthogonal()

bool votca::xtp::TCMatrix_gwbse::AuxFrameIsOrthogonal ( ) const

Definition at line 77 of file threecenter.cc.

◆ auxsize()

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

inline

Definition at line 83 of file threecenter.h.

◆ DressAuxIndex()

void votca::xtp::TCMatrix_gwbse::DressAuxIndex ( const Eigen::MatrixXd & S )

Dress the auxiliary index with S: M_fill -> M_fill S.

For a static environment the QM electrons interact through u = v + v_reac, which is 1 + R in the metric of M, and the screened interaction is W = [u^-1 - chi0]^-1. With S = (1 + R)^(1/2), that is exactly the ordinary RPA and correlation self-energy built from M S in place of M: every place that pairs two M's through the bare interaction pairs them through u instead.

S is in the fill-time frame, and is applied in whatever frame the integrals are in now; AuxFrame() records it, so ToCurrentAuxFrame still maps fill-time kernels correctly. Exchange-type sums that must keep the bare v take ToCurrentAuxFrame(identity) as their kernel once the frame is no longer orthogonal (see AuxFrameIsOrthogonal).

Throws if already dressed. Fill and Rebuild undress.

Definition at line 105 of file threecenter.cc.

◆ Dressed()

bool votca::xtp::TCMatrix_gwbse::Dressed ( ) const

inline

Definition at line 179 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 168 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 87 of file threecenter.h.

◆ get_mmin()

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

inline

Definition at line 85 of file threecenter.h.

◆ get_nmax()

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

inline

Definition at line 91 of file threecenter.h.

◆ get_nmin()

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

inline

Definition at line 89 of file threecenter.h.

◆ Initialize()

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

Definition at line 33 of file threecenter.cc.

◆ InvSqrt()

const Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::InvSqrt ( ) const

inline

Definition at line 125 of file threecenter.h.

◆ msize()

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

inline

Definition at line 93 of file threecenter.h.

◆ MultiplyInFillFrame()

void votca::xtp::TCMatrix_gwbse::MultiplyInFillFrame ( const Eigen::MatrixXd & A )

private

Definition at line 90 of file threecenter.cc.

◆ MultiplyRightWithAuxMatrix()

void votca::xtp::TCMatrix_gwbse::MultiplyRightWithAuxMatrix ( const Eigen::MatrixXd & matrix )

Definition at line 58 of file threecenter.cc.

◆ nsize()

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

inline

Definition at line 95 of file threecenter.h.

◆ operator[]() [1/2]

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

inline

Definition at line 81 of file threecenter.h.

◆ operator[]() [2/2]

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

inline

Definition at line 78 of file threecenter.h.

◆ Rebuild()

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

inline

Definition at line 104 of file threecenter.h.

◆ RestoreAuxFrame()

void votca::xtp::TCMatrix_gwbse::RestoreAuxFrame ( const Eigen::MatrixXd & frame )

inline

Definition at line 142 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 208 of file threecenter.cc.

◆ ToCurrentAuxFrame()

Eigen::MatrixXd votca::xtp::TCMatrix_gwbse::ToCurrentAuxFrame ( const Eigen::MatrixXd & K ) const

Definition at line 128 of file threecenter.cc.

◆ UndressAuxIndex()

void votca::xtp::TCMatrix_gwbse::UndressAuxIndex ( )

Definition at line 120 of file threecenter.cc.

Member Data Documentation

◆ aux_frame_

Eigen::MatrixXd votca::xtp::TCMatrix_gwbse::aux_frame_

private

Definition at line 214 of file threecenter.h.

◆ aux_frame_known_

bool votca::xtp::TCMatrix_gwbse::aux_frame_known_ = true

private

Definition at line 215 of file threecenter.h.

◆ auxbasis_

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

private

Definition at line 221 of file threecenter.h.

◆ auxbasissize_

Index votca::xtp::TCMatrix_gwbse::auxbasissize_

private

Definition at line 212 of file threecenter.h.

◆ dft_orbitals_

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

private

Definition at line 223 of file threecenter.h.

◆ dftbasis_

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

private

Definition at line 222 of file threecenter.h.

◆ dressing_

Eigen::MatrixXd votca::xtp::TCMatrix_gwbse::dressing_

private

Definition at line 216 of file threecenter.h.

◆ matrix_

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

private

Definition at line 203 of file threecenter.h.

◆ metric_tolerance

double votca::xtp::TCMatrix_gwbse::metric_tolerance = 5e-7

staticconstexpr

Definition at line 75 of file threecenter.h.

◆ mmax_

Index votca::xtp::TCMatrix_gwbse::mmax_

private

Definition at line 207 of file threecenter.h.

◆ mmin_

Index votca::xtp::TCMatrix_gwbse::mmin_

private

Definition at line 206 of file threecenter.h.

◆ mtotal_

Index votca::xtp::TCMatrix_gwbse::mtotal_

private

Definition at line 211 of file threecenter.h.

◆ nmax_

Index votca::xtp::TCMatrix_gwbse::nmax_

private

Definition at line 209 of file threecenter.h.

◆ nmin_

Index votca::xtp::TCMatrix_gwbse::nmin_

private

Definition at line 208 of file threecenter.h.

◆ ntotal_

Index votca::xtp::TCMatrix_gwbse::ntotal_

private

Definition at line 210 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

Public Member Functions

Static Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ AuxFrame()

◆ AuxFrameIsOrthogonal()

◆ auxsize()

◆ DressAuxIndex()

◆ Dressed()

◆ Fill()

◆ Fill3cMO()

◆ get_mmax()

◆ get_mmin()

◆ get_nmax()

◆ get_nmin()

◆ Initialize()

◆ InvSqrt()

◆ msize()

◆ MultiplyInFillFrame()

◆ MultiplyRightWithAuxMatrix()

◆ nsize()

◆ operator[]() [1/2]

◆ operator[]() [2/2]

◆ Rebuild()

◆ RestoreAuxFrame()

◆ Rotate()

◆ ToCurrentAuxFrame()

◆ UndressAuxIndex()

Member Data Documentation

◆ aux_frame_

◆ aux_frame_known_

◆ auxbasis_

◆ auxbasissize_

◆ dft_orbitals_

◆ dftbasis_

◆ dressing_

◆ matrix_

◆ metric_tolerance

◆ mmax_

◆ mmin_

◆ mtotal_

◆ nmax_

◆ nmin_

◆ ntotal_