#include <qmregion.h>

Inheritance diagram for votca::xtp::QMRegion:

Collaboration diagram for votca::xtp::QMRegion:

[legend]

Public Member Functions
	QMRegion (Index id, Logger &log, std::string workdir)
	~QMRegion () override=default
void	Initialize (const tools::Property &prop) override
bool	Converged () const override
void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override
void	WriteToCpt (CheckpointWriter &w) const override
void	ReadFromCpt (CheckpointReader &r) override
void	ApplyQMFieldToPolarSegments (std::vector< PolarSegment > &segments) const
void	PrepareEwaldPotentialGrid ()
Index	size () const override
void	WritePDB (csg::PDBWriter &writer) const override
std::string	identify () const override
void	push_back (const QMMolecule &mol)
void	Reset () override
double	charge () const override
double	Etotal () const override
std::vector< Eigen::Vector3d >	copyEwaldGrid ()
bool	EnvironmentScreeningEnabled () const
	Embedded GW-BSE, screened by the polar regions (see EnvironmentScreening, GWBSE::setScreeningEnvironment).
void	EvaluateScreenedGWBSE (std::vector< std::unique_ptr< Region > > &regions)
void	AppendScreenedSiteEnergies (tools::Property &prop) const
void	CheckScreeningEnvironment (const std::vector< std::unique_ptr< Region > > &regions) const
Public Member Functions inherited from votca::xtp::Region
	Region (Index id, Logger &log)
virtual	~Region ()=default
bool	Successful () const
std::string	ErrorMsg () const
void	AddResults (tools::Property &prop) const
Index	getId () const

Protected Member Functions
void	AppendResult (tools::Property &prop) const override
double	InteractwithQMRegion (const QMRegion &region) override
double	InteractwithPolarRegion (const PolarRegion &region) override
double	InteractwithStaticRegion (const StaticRegion &region) override
double	InteractwithEwaldRegion (const EwaldRegion &region) override
Protected Member Functions inherited from votca::xtp::Region
std::vector< double >	ApplyInfluenceOfOtherRegions (std::vector< std::unique_ptr< Region > > &regions)

Private Member Functions
void	AddNucleiFields (std::vector< PolarSegment > &segments, const StaticSegment &seg) const
ScreeningEnvironment	BuildScreeningEnvironment (const std::vector< std::unique_ptr< Region > > &regions) const
std::string	ScreeningAuxBasisName () const
void	UpdateOverlapSqrt ()
void	PrepareOrbitalsForGWBSE ()
double	StateEnergy (const QMState &state) const

Private Attributes
Index	size_ = 0
Orbitals	orb_
QMState	initstate_
std::string	workdir_ = ""
std::unique_ptr< QMPackage >	qmpackage_ = nullptr
std::shared_ptr< DFTSetupCache >	setup_cache_
std::string	grid_accuracy_for_ext_interaction_ = "medium"
hist< double >	E_hist_
hist< Eigen::MatrixXd >	Dmat_hist_
Eigen::MatrixXd	overlap_sqrt_
double	DeltaD_ = 5e-5
double	DeltaE_ = 5e-5
double	DeltaDmax_ = 1e-3
bool	do_gwbse_ = false
bool	screening_ = false
bool	screening_include_kreac_ = true
std::vector< Index >	screening_shell_regions_
double	screening_shell_dielectric_ = 4.0
double	screening_site_width_ = 0.5
bool	screened_done_ = false
QMState	screened_state_
bool	do_localize_ = false
bool	do_dft_in_dft_ = false
tools::Property	dftoptions_
tools::Property	gwbseoptions_
tools::Property	localize_options_
StateTracker	statetracker_
Vxc_Grid	ewaldgrid_
bool	ewald_grid_ready_ = false
bool	ewald_potential_evaluated_ = false
double	ewald_nuclear_energy_ = 0.0

Additional Inherited Members
Protected Attributes inherited from votca::xtp::Region
bool	info_ = true
std::string	errormsg_ = ""
Index	id_ = -1
Logger &	log_

Detailed Description

Definition at line 46 of file qmregion.h.

Constructor & Destructor Documentation

◆ QMRegion()

votca::xtp::QMRegion::QMRegion	(	Index	id,
		Logger &	log,
		std::string	workdir )

inline

Definition at line 49 of file qmregion.h.

◆ ~QMRegion()

votca::xtp::QMRegion::~QMRegion ( )

overridedefault

Member Function Documentation

◆ AddNucleiFields()

void votca::xtp::QMRegion::AddNucleiFields	(	std::vector< PolarSegment > &	segments,
		const StaticSegment &	seg ) const

private

Definition at line 761 of file qmregion.cc.

◆ AppendResult()

void votca::xtp::QMRegion::AppendResult ( tools::Property & prop ) const

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 719 of file qmregion.cc.

◆ AppendScreenedSiteEnergies()

void votca::xtp::QMRegion::AppendScreenedSiteEnergies ( tools::Property & prop ) const

Definition at line 344 of file qmregion.cc.

◆ ApplyQMFieldToPolarSegments()

void votca::xtp::QMRegion::ApplyQMFieldToPolarSegments ( std::vector< PolarSegment > & segments ) const

Definition at line 770 of file qmregion.cc.

◆ BuildScreeningEnvironment()

ScreeningEnvironment votca::xtp::QMRegion::BuildScreeningEnvironment ( const std::vector< std::unique_ptr< Region > > & regions ) const

private

Definition at line 202 of file qmregion.cc.

◆ charge()

double votca::xtp::QMRegion::charge ( ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 687 of file qmregion.cc.

◆ CheckScreeningEnvironment()

void votca::xtp::QMRegion::CheckScreeningEnvironment ( const std::vector< std::unique_ptr< Region > > & regions ) const

Definition at line 272 of file qmregion.cc.

◆ Converged()

bool votca::xtp::QMRegion::Converged ( ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 422 of file qmregion.cc.

◆ copyEwaldGrid()

std::vector< Eigen::Vector3d > votca::xtp::QMRegion::copyEwaldGrid ( )

Definition at line 374 of file qmregion.cc.

◆ EnvironmentScreeningEnabled()

bool votca::xtp::QMRegion::EnvironmentScreeningEnabled ( ) const

inline

Embedded GW-BSE, screened by the polar regions (see EnvironmentScreening, GWBSE::setScreeningEnvironment).

With environment_screening on, the inter-region loop converges the GROUND state: the QM density polarizes the polar regions, and their induced dipoles act back on it – the embedding H0. The excitation's own polarization of the environment is not iterated; it enters the screened interaction of one GW-BSE run instead, which this does, once the loop has converged. The polar regions respond through their Thole operator; those listed as shell regions through alpha/epsilon without coupling. Updates the region energy with the state energy found.

Definition at line 109 of file qmregion.h.

◆ Etotal()

double votca::xtp::QMRegion::Etotal ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 89 of file qmregion.h.

◆ Evaluate()

void votca::xtp::QMRegion::Evaluate ( std::vector< std::unique_ptr< Region > > & regions )

overridevirtual

Implements votca::xtp::Region.

Definition at line 461 of file qmregion.cc.

◆ EvaluateScreenedGWBSE()

void votca::xtp::QMRegion::EvaluateScreenedGWBSE ( std::vector< std::unique_ptr< Region > > & regions )

Definition at line 311 of file qmregion.cc.

◆ identify()

std::string votca::xtp::QMRegion::identify ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 82 of file qmregion.h.

◆ Initialize()

void votca::xtp::QMRegion::Initialize ( const tools::Property & prop )

overridevirtual

Implements votca::xtp::Region.

Definition at line 45 of file qmregion.cc.

◆ InteractwithEwaldRegion()

double votca::xtp::QMRegion::InteractwithEwaldRegion ( const EwaldRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 859 of file qmregion.cc.

◆ InteractwithPolarRegion()

double votca::xtp::QMRegion::InteractwithPolarRegion ( const PolarRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 748 of file qmregion.cc.

◆ InteractwithQMRegion()

double votca::xtp::QMRegion::InteractwithQMRegion ( const QMRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 743 of file qmregion.cc.

◆ InteractwithStaticRegion()

double votca::xtp::QMRegion::InteractwithStaticRegion ( const StaticRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 752 of file qmregion.cc.

◆ PrepareEwaldPotentialGrid()

void votca::xtp::QMRegion::PrepareEwaldPotentialGrid ( )

Definition at line 383 of file qmregion.cc.

◆ PrepareOrbitalsForGWBSE()

void votca::xtp::QMRegion::PrepareOrbitalsForGWBSE ( )

private

Definition at line 164 of file qmregion.cc.

◆ push_back()

void votca::xtp::QMRegion::push_back ( const QMMolecule & mol )

Definition at line 678 of file qmregion.cc.

◆ ReadFromCpt()

void votca::xtp::QMRegion::ReadFromCpt ( CheckpointReader & r )

overridevirtual

Implements votca::xtp::Region.

Definition at line 836 of file qmregion.cc.

◆ Reset()

void votca::xtp::QMRegion::Reset ( )

overridevirtual

Implements votca::xtp::Region.

Definition at line 727 of file qmregion.cc.

◆ ScreeningAuxBasisName()

std::string votca::xtp::QMRegion::ScreeningAuxBasisName ( ) const

private

Definition at line 258 of file qmregion.cc.

◆ size()

Index votca::xtp::QMRegion::size ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 78 of file qmregion.h.

◆ StateEnergy()

double votca::xtp::QMRegion::StateEnergy ( const QMState & state ) const

private

Definition at line 190 of file qmregion.cc.

◆ UpdateOverlapSqrt()

void votca::xtp::QMRegion::UpdateOverlapSqrt ( )

private

Definition at line 654 of file qmregion.cc.

◆ WritePDB()

void votca::xtp::QMRegion::WritePDB ( csg::PDBWriter & writer ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 757 of file qmregion.cc.

◆ WriteToCpt()

void votca::xtp::QMRegion::WriteToCpt ( CheckpointWriter & w ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 814 of file qmregion.cc.

Member Data Documentation

◆ DeltaD_

double votca::xtp::QMRegion::DeltaD_ = 5e-5

private

Definition at line 155 of file qmregion.h.

◆ DeltaDmax_

double votca::xtp::QMRegion::DeltaDmax_ = 1e-3

private

Definition at line 157 of file qmregion.h.

◆ DeltaE_

double votca::xtp::QMRegion::DeltaE_ = 5e-5

private

Definition at line 156 of file qmregion.h.

◆ dftoptions_

tools::Property votca::xtp::QMRegion::dftoptions_

private

Definition at line 176 of file qmregion.h.

◆ Dmat_hist_

hist<Eigen::MatrixXd> votca::xtp::QMRegion::Dmat_hist_

private

Definition at line 148 of file qmregion.h.

◆ do_dft_in_dft_

bool votca::xtp::QMRegion::do_dft_in_dft_ = false

private

Definition at line 174 of file qmregion.h.

◆ do_gwbse_

bool votca::xtp::QMRegion::do_gwbse_ = false

private

Definition at line 159 of file qmregion.h.

◆ do_localize_

bool votca::xtp::QMRegion::do_localize_ = false

private

Definition at line 173 of file qmregion.h.

◆ E_hist_

hist<double> votca::xtp::QMRegion::E_hist_

private

Definition at line 147 of file qmregion.h.

◆ ewald_grid_ready_

bool votca::xtp::QMRegion::ewald_grid_ready_ = false

private

Definition at line 231 of file qmregion.h.

◆ ewald_nuclear_energy_

double votca::xtp::QMRegion::ewald_nuclear_energy_ = 0.0

private

Definition at line 240 of file qmregion.h.

◆ ewald_potential_evaluated_

bool votca::xtp::QMRegion::ewald_potential_evaluated_ = false

private

Definition at line 237 of file qmregion.h.

◆ ewaldgrid_

Vxc_Grid votca::xtp::QMRegion::ewaldgrid_

private

Definition at line 230 of file qmregion.h.

◆ grid_accuracy_for_ext_interaction_

std::string votca::xtp::QMRegion::grid_accuracy_for_ext_interaction_ = "medium"

private

Definition at line 145 of file qmregion.h.

◆ gwbseoptions_

tools::Property votca::xtp::QMRegion::gwbseoptions_

private

Definition at line 177 of file qmregion.h.

◆ initstate_

QMState votca::xtp::QMRegion::initstate_

private

Definition at line 138 of file qmregion.h.

◆ localize_options_

tools::Property votca::xtp::QMRegion::localize_options_

private

Definition at line 178 of file qmregion.h.

◆ orb_

Orbitals votca::xtp::QMRegion::orb_

private

Definition at line 136 of file qmregion.h.

◆ overlap_sqrt_

Eigen::MatrixXd votca::xtp::QMRegion::overlap_sqrt_

private

Definition at line 151 of file qmregion.h.

◆ qmpackage_

std::unique_ptr<QMPackage> votca::xtp::QMRegion::qmpackage_ = nullptr

private

Definition at line 140 of file qmregion.h.

◆ screened_done_

bool votca::xtp::QMRegion::screened_done_ = false

private

Definition at line 167 of file qmregion.h.

◆ screened_state_

QMState votca::xtp::QMRegion::screened_state_

private

Definition at line 168 of file qmregion.h.

◆ screening_

bool votca::xtp::QMRegion::screening_ = false

private

Definition at line 162 of file qmregion.h.

◆ screening_include_kreac_

bool votca::xtp::QMRegion::screening_include_kreac_ = true

private

Definition at line 163 of file qmregion.h.

◆ screening_shell_dielectric_

double votca::xtp::QMRegion::screening_shell_dielectric_ = 4.0

private

Definition at line 165 of file qmregion.h.

◆ screening_shell_regions_

std::vector<Index> votca::xtp::QMRegion::screening_shell_regions_

private

Definition at line 164 of file qmregion.h.

◆ screening_site_width_

double votca::xtp::QMRegion::screening_site_width_ = 0.5

private

Definition at line 166 of file qmregion.h.

◆ setup_cache_

std::shared_ptr<DFTSetupCache> votca::xtp::QMRegion::setup_cache_

private

Definition at line 143 of file qmregion.h.

◆ size_

Index votca::xtp::QMRegion::size_ = 0

private

Definition at line 135 of file qmregion.h.

◆ statetracker_

StateTracker votca::xtp::QMRegion::statetracker_

private

Definition at line 180 of file qmregion.h.

◆ workdir_

std::string votca::xtp::QMRegion::workdir_ = ""

private

Definition at line 139 of file qmregion.h.

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

xtp/include/votca/xtp/qmregion.h
xtp/src/libxtp/qmregion.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ QMRegion()

◆ ~QMRegion()

Member Function Documentation

◆ AddNucleiFields()

◆ AppendResult()

◆ AppendScreenedSiteEnergies()

◆ ApplyQMFieldToPolarSegments()

◆ BuildScreeningEnvironment()

◆ charge()

◆ CheckScreeningEnvironment()

◆ Converged()

◆ copyEwaldGrid()

◆ EnvironmentScreeningEnabled()

◆ Etotal()

◆ Evaluate()

◆ EvaluateScreenedGWBSE()

◆ identify()

◆ Initialize()

◆ InteractwithEwaldRegion()

◆ InteractwithPolarRegion()

◆ InteractwithQMRegion()

◆ InteractwithStaticRegion()

◆ PrepareEwaldPotentialGrid()

◆ PrepareOrbitalsForGWBSE()

◆ push_back()

◆ ReadFromCpt()

◆ Reset()

◆ ScreeningAuxBasisName()

◆ size()

◆ StateEnergy()

◆ UpdateOverlapSqrt()

◆ WritePDB()

◆ WriteToCpt()

Member Data Documentation

◆ DeltaD_

◆ DeltaDmax_

◆ DeltaE_

◆ dftoptions_

◆ Dmat_hist_

◆ do_dft_in_dft_

◆ do_gwbse_

◆ do_localize_

◆ E_hist_

◆ ewald_grid_ready_

◆ ewald_nuclear_energy_

◆ ewald_potential_evaluated_

◆ ewaldgrid_

◆ grid_accuracy_for_ext_interaction_

◆ gwbseoptions_

◆ initstate_

◆ localize_options_

◆ orb_

◆ overlap_sqrt_

◆ qmpackage_

◆ screened_done_

◆ screened_state_

◆ screening_

◆ screening_include_kreac_

◆ screening_shell_dielectric_

◆ screening_shell_regions_

◆ screening_site_width_

◆ setup_cache_

◆ size_

◆ statetracker_

◆ workdir_