The periodic Ewald background, as a Region. More...

#include <ewaldregion.h>

Inheritance diagram for votca::xtp::EwaldRegion:

Collaboration diagram for votca::xtp::EwaldRegion:

[legend]

Public Member Functions
	EwaldRegion (Index id, Logger &log)
	~EwaldRegion () override=default
std::string	identify () const override
void	Initialize (const tools::Property &prop) override
bool	Converged () const override
void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override
void	Reset () override
Index	size () const override
double	charge () const override
double	Etotal () const override
void	WriteToCpt (CheckpointWriter &w) const override
void	ReadFromCpt (CheckpointReader &r) override
void	WritePDB (csg::PDBWriter &writer) const override
const EwaldRegistry &	Registry () const
const EwaldParameters &	Parameters () const
double	ApplyFieldTo (std::vector< PolarSegment > &foreground) const
void	RegisterForeground (const std::vector< std::pair< Index, Eigen::Vector3d > > &foreground)
Eigen::VectorXd	PotentialAt (const std::vector< Eigen::Vector3d > &points) const
void	ApplyPotentialTo (std::vector< PolarSegment > &foreground) 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 &) override
double	InteractwithPolarRegion (const PolarRegion &) override
double	InteractwithStaticRegion (const StaticRegion &) override
double	InteractwithEwaldRegion (const EwaldRegion &) override
Protected Member Functions inherited from votca::xtp::Region
std::vector< double >	ApplyInfluenceOfOtherRegions (std::vector< std::unique_ptr< Region > > &regions)

Private Member Functions
Eigen::VectorXd	PotentialAtPoints (const std::vector< Eigen::Vector3d > &points) const
void	BuildSums (const std::vector< PolarSegment > &fallback) const
void	CheckForegroundIsSubset (const std::vector< PolarSegment > &foreground) const

Private Attributes
std::unique_ptr< EwaldRealSpaceSum >	real_sum_
std::unique_ptr< EwaldReciprocalSpaceSum >	recip_sum_
std::unique_ptr< EwaldShapeCorrection >	shape_
std::unique_ptr< EwaldRealSpaceInteractor >	interactor_
std::vector< std::pair< Index, Eigen::Vector3d > >	foreground_copies_
std::vector< std::pair< Index, Eigen::Vector3d > >	built_foreground_
std::vector< std::pair< Index, Eigen::Vector3d > >	registered_foreground_
bool	warned_no_energy_ = false
std::string	checkpoint_file_
EwaldRegistry	registry_
EwaldParameters	params_
bool	loaded_ = false

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

Detailed Description

The periodic Ewald background, as a Region.

The periodic field and potential are implemented (ApplyFieldTo, PotentialAt, ApplyPotentialTo); the background energy is not yet.

This region is unlike the others in three ways, all consequences of the same fact – it represents an environment that was converged once, beforehand, by the ewaldbackground calculator:

Its induced dipoles are FROZEN. Other regions do not polarize it, so InteractwithQMRegion/PolarRegion/StaticRegion return 0.0. Those are not stubs: "nothing happens" is the correct physics, and the same one-way relationship legacy has, where the background is computed once and the foreground alone re-polarizes.
It is therefore always Converged(), and Reset() does nothing. Including it in a job cannot prevent the inter-region SCF loop from terminating.
It does not own segments carved out of the job's topology. It represents the whole periodic cell, read from the background calculator's checkpoint, and the segments a polar region holds explicitly are SUPPRESSED from it (see the foreground documentation of EwaldRealSpaceSum) rather than removed from its ownership. size() therefore reports the background's segment count, not a share of the job's segments.

The influence in the other direction – this region acting ON a polar or QM region – is implemented by THAT region's InteractwithEwaldRegion, following the existing convention in Region::ApplyInfluenceOfOtherRegions, where each region computes the influence of others upon itself.

Definition at line 74 of file ewaldregion.h.

Constructor & Destructor Documentation

◆ EwaldRegion()

votca::xtp::EwaldRegion::EwaldRegion	(	Index	id,
		Logger &	log )

inline

Definition at line 76 of file ewaldregion.h.

◆ ~EwaldRegion()

votca::xtp::EwaldRegion::~EwaldRegion ( )

overridedefault

Member Function Documentation

◆ AppendResult()

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

overrideprotectedvirtual

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ EwaldRegion()

◆ ~EwaldRegion()

Member Function Documentation

◆ AppendResult()

◆ ApplyFieldTo()

◆ ApplyPotentialTo()

◆ BuildSums()

◆ charge()

◆ CheckForegroundIsSubset()

◆ Converged()

◆ Etotal()

◆ Evaluate()

◆ identify()

◆ Initialize()

◆ InteractwithEwaldRegion()

◆ InteractwithPolarRegion()

◆ InteractwithQMRegion()

◆ InteractwithStaticRegion()

◆ Parameters()

◆ PotentialAt()

◆ PotentialAtPoints()

◆ ReadFromCpt()

◆ RegisterForeground()

◆ Registry()

◆ Reset()

◆ size()

◆ WritePDB()

◆ WriteToCpt()

Member Data Documentation

◆ built_foreground_

◆ checkpoint_file_

◆ foreground_copies_

◆ interactor_

◆ loaded_

◆ params_

◆ real_sum_

◆ recip_sum_

◆ registered_foreground_

◆ registry_

◆ shape_

◆ warned_no_energy_