#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)
void	MultiplyRightWithAuxMatrixLeading (const Eigen::MatrixXd &U, Index full_slices, Index lead)
	Rotate the auxiliary index of only the part of the tensor a consumer reads: all rows of slices [0, full_slices) and the first lead rows of slices [full_slices, lead).
bool	PartiallyRotated () const
	Whether only a leading part was rotated since the last Fill.
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	RotateOrbitals (const Eigen::MatrixXd &U, Index first, Index last)
	Change the orbital basis of levels [first, last] for QSGW: phi_i = sum_k U_ki psi_k, both orbital indices, all slices.
Public Member Functions inherited from votca::xtp::TCMatrix
	TCMatrix ()=default
virtual	~TCMatrix ()=default
	TCMatrix (const TCMatrix &)=default
	TCMatrix (TCMatrix &&)=default
TCMatrix &	operator= (const TCMatrix &)=default
TCMatrix &	operator= (TCMatrix &&)=default
Index	Removedfunctions () const

Static Public Member Functions
static Eigen::MatrixXd	CoreExchange (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &mos, Index ncore, Index qpmin, Index qpmax)

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
bool	partially_rotated_ = false
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 143 of file threecenter.h.

Member Function Documentation

◆ AuxFrame()

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

inline

Definition at line 238 of file threecenter.h.

◆ AuxFrameIsOrthogonal()

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

Definition at line 121 of file threecenter.cc.

◆ auxsize()

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

inline

Definition at line 156 of file threecenter.h.

◆ CoreExchange()

Eigen::MatrixXd votca::xtp::TCMatrix_gwbse::CoreExchange	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis,
		const Eigen::MatrixXd &	mos,
		Index	ncore,
		Index	qpmin,
		Index	qpmax )

static

Exchange with the occupied levels 0..ncore-1 for the levels qpmin..qpmax of these MOs, with the bare Coulomb interaction: X(m,n) = - sum_{c < ncore} (m c | c n), from (m c | P) integrals filled for this purpose only. For frozen-core GW (rpamin = ncore > 0), whose Mmn has no rows for the core levels.

Definition at line 34 of file threecenter.cc.

◆ 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 155 of file threecenter.cc.

◆ Dressed()

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

inline

Definition at line 280 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 218 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 828 of file libint2_calls.cc.

◆ get_mmax()

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

inline

Definition at line 160 of file threecenter.h.

◆ get_mmin()

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

inline

Definition at line 158 of file threecenter.h.

◆ get_nmax()

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

inline

Definition at line 164 of file threecenter.h.

◆ get_nmin()

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

inline

Definition at line 162 of file threecenter.h.

◆ Initialize()

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

Definition at line 59 of file threecenter.cc.

◆ InvSqrt()

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

inline

Definition at line 226 of file threecenter.h.

◆ msize()

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

inline

Definition at line 166 of file threecenter.h.

◆ MultiplyInFillFrame()

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

private

Definition at line 134 of file threecenter.cc.

◆ MultiplyRightWithAuxMatrix()

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

Definition at line 84 of file threecenter.cc.

◆ MultiplyRightWithAuxMatrixLeading()

void votca::xtp::TCMatrix_gwbse::MultiplyRightWithAuxMatrixLeading	(	const Eigen::MatrixXd &	U,
		Index	full_slices,
		Index	lead )

Rotate the auxiliary index of only the part of the tensor a consumer reads: all rows of slices [0, full_slices) and the first lead rows of slices [full_slices, lead).

The BSE reads slices and rows up to its highest conduction level (lead) and, for the dielectric matrix, all rows of the occupied slices (full_slices). Rotating only those is exact for that use and skips the rows above the BSE window. The rest of the tensor is left in the old frame and is stale afterwards: AuxFrame() describes the rotated part, and dressing, which needs the whole tensor in one frame, throws until the next Fill or Rebuild.

Definition at line 97 of file threecenter.cc.

◆ nsize()

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

inline

Definition at line 168 of file threecenter.h.

◆ operator[]() [1/2]

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

inline

Definition at line 154 of file threecenter.h.

◆ operator[]() [2/2]

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

inline

Definition at line 151 of file threecenter.h.

◆ PartiallyRotated()

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

inline

Whether only a leading part was rotated since the last Fill.

Definition at line 207 of file threecenter.h.

◆ Rebuild()

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

inline

Definition at line 187 of file threecenter.h.

◆ RestoreAuxFrame()

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

inline

Definition at line 243 of file threecenter.h.

◆ RotateOrbitals()

void votca::xtp::TCMatrix_gwbse::RotateOrbitals	(	const Eigen::MatrixXd &	U,
		Index	first,
		Index	last )

Change the orbital basis of levels [first, last] for QSGW: phi_i = sum_k U_ki psi_k, both orbital indices, all slices.

rows n in the window of every slice: M[m].rows <- U^T M[m].rows slices in the window: M[i] <- sum_k U_ki M[k]

Levels outside the window keep their orbitals. Everything that reads the tensor (RPA, self-energy, exchange) then works in the new basis without knowing about U. The auxiliary index is not touched.

Parameters

U	Rotation matrix (window x window), columns = new orbitals
first	First level of the window (absolute MO index)
last	Last level of the window (absolute MO index)

Definition at line 243 of file threecenter.cc.

◆ ToCurrentAuxFrame()

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

Definition at line 178 of file threecenter.cc.

◆ UndressAuxIndex()

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

Definition at line 170 of file threecenter.cc.

Member Data Documentation

◆ aux_frame_

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

private

Definition at line 312 of file threecenter.h.

◆ aux_frame_known_

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

private

Definition at line 313 of file threecenter.h.

◆ auxbasis_

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

private

Definition at line 320 of file threecenter.h.

◆ auxbasissize_

Index votca::xtp::TCMatrix_gwbse::auxbasissize_

private

Definition at line 310 of file threecenter.h.

◆ dft_orbitals_

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

private

Definition at line 322 of file threecenter.h.

◆ dftbasis_

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

private

Definition at line 321 of file threecenter.h.

◆ dressing_

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

private

Definition at line 315 of file threecenter.h.

◆ matrix_

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

private

Definition at line 301 of file threecenter.h.

◆ metric_tolerance

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

staticconstexpr

Definition at line 148 of file threecenter.h.

◆ mmax_

Index votca::xtp::TCMatrix_gwbse::mmax_

private

Definition at line 305 of file threecenter.h.

◆ mmin_

Index votca::xtp::TCMatrix_gwbse::mmin_

private

Definition at line 304 of file threecenter.h.

◆ mtotal_

Index votca::xtp::TCMatrix_gwbse::mtotal_

private

Definition at line 309 of file threecenter.h.

◆ nmax_

Index votca::xtp::TCMatrix_gwbse::nmax_

private

Definition at line 307 of file threecenter.h.

◆ nmin_

Index votca::xtp::TCMatrix_gwbse::nmin_

private

Definition at line 306 of file threecenter.h.

◆ ntotal_

Index votca::xtp::TCMatrix_gwbse::ntotal_

private

Definition at line 308 of file threecenter.h.

◆ partially_rotated_

bool votca::xtp::TCMatrix_gwbse::partially_rotated_ = false

private

Definition at line 314 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 Member Functions

Static Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ AuxFrame()

◆ AuxFrameIsOrthogonal()

◆ auxsize()

◆ CoreExchange()

◆ DressAuxIndex()

◆ Dressed()

◆ Fill()

◆ Fill3cMO()

◆ get_mmax()

◆ get_mmin()

◆ get_nmax()

◆ get_nmin()

◆ Initialize()

◆ InvSqrt()

◆ msize()

◆ MultiplyInFillFrame()

◆ MultiplyRightWithAuxMatrix()

◆ MultiplyRightWithAuxMatrixLeading()

◆ nsize()

◆ operator[]() [1/2]

◆ operator[]() [2/2]

◆ PartiallyRotated()

◆ Rebuild()

◆ RestoreAuxFrame()

◆ RotateOrbitals()

◆ 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_

◆ partially_rotated_