Collaboration diagram for LRCoulombSingleton:

Public Types
enum	lr_type { ESLER = 0, EWALD, NATOLI, QUASI2D, STRICT2D }

using	LRHandlerType = LRHandlerBase

using	GridType = LinearGrid< pRealType >

using	RadFunctorType = OneDimCubicSpline< pRealType >

Static Public Member Functions
static std::unique_ptr< LRHandlerType >	getHandler (ParticleSet &ref)
	This returns an energy optimized LR handler. If non existent, it creates one. More...

static std::unique_ptr< LRHandlerType >	getDerivHandler (ParticleSet &ref)
	This returns a force/stress optimized LR handler. If non existent, it creates one. More...

static bool	isQuasi2D ()
	return true if quasi 2D is selected More...

static std::unique_ptr< RadFunctorType >	createSpline4RbyVs (const LRHandlerType *aLR, mRealType rcut, const GridType &agrid)
	create a linear spline function More...

static std::unique_ptr< RadFunctorType >	createSpline4RbyVsDeriv (const LRHandlerType *aLR, mRealType rcut, const GridType &agrid)
	create a linear spline of the derivative of short-range potential More...

Static Public Attributes
static lr_type	this_lr_type = ESLER

static std::unique_ptr< LRHandlerType >	CoulombHandler
	Stores the energ optimized LR handler. More...

static std::unique_ptr< LRHandlerType >	CoulombDerivHandler
	Stores the force/stress optimized LR handler. More...

Detailed Description

Definition at line 32 of file LRCoulombSingleton.h.

Member Typedef Documentation

◆ GridType

using GridType = LinearGrid<pRealType>

Definition at line 37 of file LRCoulombSingleton.h.

◆ LRHandlerType

using LRHandlerType = LRHandlerBase

Definition at line 36 of file LRCoulombSingleton.h.

◆ RadFunctorType

using RadFunctorType = OneDimCubicSpline<pRealType>

Definition at line 38 of file LRCoulombSingleton.h.

Member Enumeration Documentation

◆ lr_type

enum lr_type

Enumerator
ESLER
EWALD
NATOLI
QUASI2D
STRICT2D

Definition at line 40 of file LRCoulombSingleton.h.

   {
     ESLER = 0,
     EWALD,
     NATOLI,
     QUASI2D,
     STRICT2D
   };

Member Function Documentation

◆ createSpline4RbyVs()

std::unique_ptr< LRCoulombSingleton::RadFunctorType > createSpline4RbyVs	(	const LRHandlerType *	aLR,
		mRealType	rcut,
		const GridType &	agrid
	)

static

create a linear spline function

Parameters

aLR	LRHandler
rcut	cutoff radius
agrid	pointer to a grid

Returns: a RadFunctorType

The spline function is the short-range term after breaking up $r V_{S} = r \times (V(r)-V_{L})$

Definition at line 191 of file LRCoulombSingleton.cpp.

References qmcplusplus::createSpline4RbyVs_temp().

Referenced by QMCFiniteSize::initBreakup(), CoulombPBCAA::initBreakup(), and CoulombPBCAB::initBreakup().

 {
   return createSpline4RbyVs_temp(aLR, static_cast<pRealType>(rcut), agrid);
 }

◆ createSpline4RbyVsDeriv()

std::unique_ptr< LRCoulombSingleton::RadFunctorType > createSpline4RbyVsDeriv	(	const LRHandlerType *	aLR,
		mRealType	rcut,
		const GridType &	agrid
	)

static

create a linear spline of the derivative of short-range potential

Parameters

aLR	LRHandler
rcut	cutoff radius
agrid	pointer to a grid

Returns: a RadFunctorType

The spline function is the short-range term after breaking up $r \frac{d}{dr} V_{S} = \frac{d}{dr}\left(r \times (V(r)-V_{L})\right)$

Definition at line 198 of file LRCoulombSingleton.cpp.

References qmcplusplus::createSpline4RbyVsDeriv_temp().

Referenced by CoulombPBCAB::initBreakup().

 {
   return createSpline4RbyVsDeriv_temp(aLR, static_cast<pRealType>(rcut), agrid);
 }

◆ getDerivHandler()

std::unique_ptr< LRCoulombSingleton::LRHandlerType > getDerivHandler ( ParticleSet & ref )

static

This returns a force/stress optimized LR handler. If non existent, it creates one.

Definition at line 103 of file LRCoulombSingleton.cpp.

References APP_ABORT, qmcplusplus::app_log(), LRCoulombSingleton::CoulombDerivHandler, LRCoulombSingleton::ESLER, LRCoulombSingleton::EWALD, LRCoulombSingleton::NATOLI, and LRCoulombSingleton::this_lr_type.

Referenced by ForceChiesaPBCAA::initBreakup(), StressPBC::initBreakup(), CoulombPBCAA::initBreakup(), and CoulombPBCAB::initBreakup().

 {
   //APP_ABORT("SR Coulomb Basis Handler has cloning issues.  Stress also has some kinks");
   if (CoulombDerivHandler == 0)
   {
     if (this_lr_type == EWALD)
     {
       app_log() << "\n  Creating CoulombDerivHandler with the 3D Ewald Breakup. " << std::endl;
       CoulombDerivHandler = std::make_unique<EwaldHandler3D>(ref);
     }
     else if (this_lr_type == NATOLI)
     {
       app_log() << "\n  Creating CoulombDerivHandler with the Natoli Optimized Breakup. " << std::endl;
       CoulombDerivHandler = std::make_unique<LRHandlerSRCoulomb<CoulombFunctor<mRealType>, LPQHISRCoulombBasis>>(ref);
     }
     else if (this_lr_type == ESLER)
     {
       APP_ABORT("\n  Derivatives are not supported with Esler Optimized Breakup.\n");
     }
     else
     {
       APP_ABORT("\n  Long range breakup method for derivatives not recognized.\n");
     }
     CoulombDerivHandler->initBreakup(ref);
     return std::unique_ptr<LRHandlerType>(CoulombDerivHandler->makeClone(ref));
   }
   else
   {
     app_log() << "  Clone CoulombDerivHandler. " << std::endl;
     return std::unique_ptr<LRHandlerType>(CoulombDerivHandler->makeClone(ref));
   }
 }

◆ getHandler()

std::unique_ptr< LRCoulombSingleton::LRHandlerType > getHandler ( ParticleSet & ref )

static

This returns an energy optimized LR handler. If non existent, it creates one.

Definition at line 60 of file LRCoulombSingleton.cpp.

References APP_ABORT, qmcplusplus::app_log(), LRCoulombSingleton::CoulombHandler, LRCoulombSingleton::ESLER, LRCoulombSingleton::EWALD, LRCoulombSingleton::NATOLI, LRCoulombSingleton::QUASI2D, LRCoulombSingleton::STRICT2D, and LRCoulombSingleton::this_lr_type.

Referenced by QMCFiniteSize::initBreakup(), CoulombPBCAA::initBreakup(), and CoulombPBCAB::initBreakup().

 {
   if (CoulombHandler == 0)
   {
     if (this_lr_type == ESLER)
     {
       app_log() << "\n  Creating CoulombHandler with the Esler Optimized Breakup. " << std::endl;
       CoulombHandler = std::make_unique<LRHandlerTemp<CoulombFunctor<mRealType>, LPQHIBasis>>(ref);
     }
     else if (this_lr_type == EWALD)
     {
       app_log() << "\n  Creating CoulombHandler with the 3D Ewald Breakup. " << std::endl;
       CoulombHandler = std::make_unique<EwaldHandler3D>(ref);
     }
     else if (this_lr_type == NATOLI)
     {
       app_log() << "\n  Creating CoulombHandler with the Natoli Optimized Breakup. " << std::endl;
       CoulombHandler = std::make_unique<LRHandlerSRCoulomb<CoulombFunctor<mRealType>, LPQHISRCoulombBasis>>(ref);
     }
     else if (this_lr_type == STRICT2D)
     {
       app_log() << "\n  Creating CoulombHandler with the 2D Ewald Breakup. " << std::endl;
       CoulombHandler = std::make_unique<EwaldHandler2D>(ref);
     }
     else if (this_lr_type == QUASI2D)
     {
       app_log() << "\n   Creating CoulombHandler using quasi-2D Ewald method for the slab. " << std::endl;
       CoulombHandler = std::make_unique<EwaldHandlerQuasi2D>(ref);
     }
     else
     {
       APP_ABORT("\n  Long range breakup method not recognized.\n");
     }
     CoulombHandler->initBreakup(ref);
     return std::unique_ptr<LRHandlerType>(CoulombHandler->makeClone(ref));
   }
   else
   {
     app_log() << "  Clone CoulombHandler. " << std::endl;
     return std::unique_ptr<LRHandlerType>(CoulombHandler->makeClone(ref));
   }
 }

◆ isQuasi2D()

static bool isQuasi2D ( )

inlinestatic

return true if quasi 2D is selected

Definition at line 58 of file LRCoulombSingleton.h.

References LRCoulombSingleton::QUASI2D, and LRCoulombSingleton::this_lr_type.

Referenced by KContainer::findApproxMMax(), LatticeParser::put(), and StructFact::StructFact().

58 { return LRCoulombSingleton::this_lr_type == LRCoulombSingleton::QUASI2D; }

qmcplusplus::LRCoulombSingleton::QUASI2D

Definition: LRCoulombSingleton.h:45

qmcplusplus::LRCoulombSingleton::this_lr_type

static lr_type this_lr_type

Definition: LRCoulombSingleton.h:48

Member Data Documentation

◆ CoulombDerivHandler

std::unique_ptr< LRCoulombSingleton::LRHandlerType > CoulombDerivHandler

static

Stores the force/stress optimized LR handler.

Definition at line 52 of file LRCoulombSingleton.h.

Referenced by LRCoulombSingleton::getDerivHandler(), and qmcplusplus::TEST_CASE().

◆ CoulombHandler

std::unique_ptr< LRCoulombSingleton::LRHandlerType > CoulombHandler

static

Stores the energ optimized LR handler.

Definition at line 50 of file LRCoulombSingleton.h.

Referenced by LRCoulombSingleton::getHandler(), qmcplusplus::TEST_CASE(), and qmcplusplus::test_CoulombPBCAA_3p().

◆ this_lr_type

LRCoulombSingleton::lr_type this_lr_type = ESLER

static

Definition at line 48 of file LRCoulombSingleton.h.

Referenced by LRCoulombSingleton::getDerivHandler(), LRCoulombSingleton::getHandler(), LRCoulombSingleton::isQuasi2D(), LatticeParser::put(), and qmcplusplus::TEST_CASE().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/LRCoulombSingleton.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/LRCoulombSingleton.cpp

Public Types

Static Public Member Functions

Static Public Attributes

Detailed Description

Member Typedef Documentation

◆ GridType

◆ LRHandlerType

◆ RadFunctorType

Member Enumeration Documentation

◆ lr_type

Member Function Documentation

◆ createSpline4RbyVs()

◆ createSpline4RbyVsDeriv()

◆ getDerivHandler()

◆ getHandler()

◆ isQuasi2D()

Member Data Documentation

◆ CoulombDerivHandler

◆ CoulombHandler

◆ this_lr_type