Plane-wave basis set. More...

Inheritance diagram for PWBasis:

Collaboration diagram for PWBasis:

Public Types
enum	{ PW_VALUE, PW_LAP, PW_GRADX, PW_GRADY, PW_GRADZ, PW_MAXINDEX }

using	ParticleLayout = ParticleSet::ParticleLayout

using	GIndex_t = TinyVector< IndexType, 3 >

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	PWBasis ()
	default constructor More...

	PWBasis (const PosType &twistangle)
	constructor More...

	~PWBasis ()

void	setTwistAngle (const PosType &tang)
	set the twist angle More...

void	reset ()
	reset More...

int	readbasis (hdf_archive &h5basisgroup, RealType ecutoff, const ParticleLayout &lat, const std::string &pwname="planewaves", const std::string &pwmultname="multipliers", bool resizeContainer=true)
	Read basisset from hdf5 file. More...

void	trimforecut ()
	Remove basis elements if kinetic energy > ecut. More...

void	evaluate (const PosType &pos)

void	evaluateAll (const ParticleSet &P, int iat)

Public Attributes
Matrix< ComplexType >	Z

Vector< ComplexType >	Zv

Vector< RealType >	phi

std::vector< int >	inputmap

int	NumPlaneWaves
	total number of basis functions More...

ParticleLayout	Lattice
	local copy of Lattice More...

Private Attributes
int	maxmaxg
	max of maxg[i] More...

GIndex_t	maxg

RealType	ecut

PosType	twist
	twist angle in reduced More...

PosType	twist_cart
	twist angle in cartesian More...

std::vector< GIndex_t >	gvecs
	gvecs in reduced coordiates More...

std::vector< GIndex_t >	gvecs_shifted
	Reduced coordinates with offset gvecs_shifted[][idim]=gvecs[][idim]+maxg[idim]. More...

std::vector< RealType >	minusModKplusG2

std::vector< PosType >	kplusgvecs_cart

Matrix< ComplexType >	C

std::vector< int >	negative

Detailed Description

Plane-wave basis set.

Rewrite of PlaneWaveBasis to utilize blas II or III Support more general input tags

Definition at line 40 of file PWBasis.h.

Member Typedef Documentation

◆ GIndex_t

using GIndex_t = TinyVector<IndexType, 3>

Definition at line 44 of file PWBasis.h.

◆ ParticleLayout

using ParticleLayout = ParticleSet::ParticleLayout

Definition at line 43 of file PWBasis.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
PW_VALUE
PW_LAP
PW_GRADX
PW_GRADY
PW_GRADZ
PW_MAXINDEX

Definition at line 77 of file PWBasis.h.

   {
     PW_VALUE,
     PW_LAP,
     PW_GRADX,
     PW_GRADY,
     PW_GRADZ,
     PW_MAXINDEX
   };

Constructor & Destructor Documentation

◆ PWBasis() [1/2]

PWBasis ( )

inline

default constructor

Definition at line 117 of file PWBasis.h.

117 : maxmaxg(0), NumPlaneWaves(0) {}

qmcplusplus::PWBasis::maxmaxg

int maxmaxg

max of maxg[i]

Definition: PWBasis.h:48

qmcplusplus::PWBasis::NumPlaneWaves

int NumPlaneWaves

total number of basis functions

Definition: PWBasis.h:111

◆ PWBasis() [2/2]

PWBasis ( const PosType & twistangle )

inline

constructor

Definition at line 120 of file PWBasis.h.

120 : maxmaxg(0), twist(twistangle), NumPlaneWaves(0) {}

qmcplusplus::PWBasis::maxmaxg

int maxmaxg

max of maxg[i]

Definition: PWBasis.h:48

qmcplusplus::PWBasis::NumPlaneWaves

int NumPlaneWaves

total number of basis functions

Definition: PWBasis.h:111

qmcplusplus::PWBasis::twist

PosType twist

twist angle in reduced

Definition: PWBasis.h:54

◆ ~PWBasis()

~PWBasis ( )

inline

Definition at line 122 of file PWBasis.h.

122 {}

Member Function Documentation

◆ evaluate()

void evaluate ( const PosType & pos )

inline

Definition at line 284 of file PWBasis.h.

References Vector< T, Alloc >::data(), qmcplusplus::dot(), eval_e2iphi(), PWBasis::kplusgvecs_cart, PWBasis::NumPlaneWaves, PWBasis::phi, and PWBasis::Zv.

Referenced by PWOrbitalSet::evaluate(), PWRealOrbitalSet::evaluate(), PWBasis::evaluateAll(), PWOrbitalSet::evaluateValue(), and PWRealOrbitalSet::evaluateValue().

   {
     //Evaluate the planewaves for particle iat.
     for (int ig = 0; ig < NumPlaneWaves; ig++)
       phi[ig] = dot(kplusgvecs_cart[ig], pos);
     eval_e2iphi(NumPlaneWaves, phi.data(), Zv.data());
   }

◆ evaluateAll()

void evaluateAll	(	const ParticleSet &	P,
		int	iat
	)

inline

Definition at line 291 of file PWBasis.h.

References ParticleSet::activeR(), Matrix< T, Alloc >::data(), PWBasis::evaluate(), PWBasis::kplusgvecs_cart, PWBasis::minusModKplusG2, PWBasis::NumPlaneWaves, PWBasis::Z, and PWBasis::Zv.

Referenced by PWOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluate_notranspose(), PWOrbitalSet::evaluateVGL(), and PWRealOrbitalSet::evaluateVGL().

   {
     const PosType& r(P.activeR(iat));
     evaluate(r);
     ComplexType* restrict zptr = Z.data();
     for (int ig = 0; ig < NumPlaneWaves; ig++, zptr += 5)
     {
       //PW is initialized as exp(i*twist.r) so that the final basis evaluations
       //are for (twist+G).r
       ComplexType& pw = Zv[ig];
       zptr[0]         = pw;
       zptr[1]         = minusModKplusG2[ig] * pw;
       zptr[2]         = kplusgvecs_cart[ig][0] * ComplexType(-pw.imag(), pw.real());
       zptr[3]         = kplusgvecs_cart[ig][1] * ComplexType(-pw.imag(), pw.real());
       zptr[4]         = kplusgvecs_cart[ig][2] * ComplexType(-pw.imag(), pw.real());
     }
   }

◆ readbasis()

int readbasis	(	hdf_archive &	h5basisgroup,
		RealType	ecutoff,
		const ParticleLayout &	lat,
		const std::string &	pwname = `"planewaves"`,
		const std::string &	pwmultname = `"multipliers"`,
		bool	resizeContainer = `true`
	)

Read basisset from hdf5 file.

Apply ecut.

Parameters

h5basisgroup	h5 node where basis is located
ecutoff	cutoff energy
lat	CrystalLattice
resizeContainer	if true, resize internal storage.

Returns: the number of plane waves

make a local copy

Definition at line 23 of file PWBasis.cpp.

References qmcplusplus::app_log(), PWBasis::ecut, PWBasis::gvecs, CrystalLattice< T, D >::k_cart(), PWBasis::kplusgvecs_cart, PWBasis::NumPlaneWaves, hdf_archive::read(), and PWBasis::reset().

 {
   ///make a local copy
   Lattice = lat;
   ecut    = ecutoff;
   app_log() << "  PWBasis::" << pwmultname << " is found " << std::endl;
   h5basisgroup.read(gvecs, "/electrons/kpoint_0/gvectors");
   NumPlaneWaves = std::max(gvecs.size(), kplusgvecs_cart.size());
   if (NumPlaneWaves == 0)
     throw std::runtime_error("  PWBasis::readbasis Basis is missing.");
 
   if (kplusgvecs_cart.empty())
   {
     kplusgvecs_cart.resize(NumPlaneWaves);
     for (int i = 0; i < NumPlaneWaves; i++)
       kplusgvecs_cart[i] = Lattice.k_cart(gvecs[i]);
   }
   //app_log() << "  Gx Gy Gz " << std::endl;
   //for(int i=0; i<kplusgvecs_cart.size(); i++)
   //{
   //  app_log() << kplusgvecs_cart[i] << std::endl;
   //}
   //Now remove elements outside Ecut. At the same time, fill k+G and |k+G| lists.
   //Also keep track of the original index ordering (using indexmap[]) so that
   //orbital coefficients can be ordered and trimmed for ecut in the same way.
   //support older parser
   if (resizeContainer)
     reset();
   //std::copy(gvecs.begin(),gvecs.end(),std::ostream_iterator<GIndex_t>(std::cout,"\n"));
   return NumPlaneWaves;
 }

◆ reset()

void reset ( )

reset

Definition at line 70 of file PWBasis.cpp.

References QMCTraits::DIM, PWBasis::NumPlaneWaves, PWBasis::phi, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), PWBasis::trimforecut(), PWBasis::Z, and PWBasis::Zv.

Referenced by PWBasis::readbasis(), and PWBasis::setTwistAngle().

 {
   trimforecut();
   //logC.resize(3,2*maxmaxg+1);
   Z.resize(NumPlaneWaves, 2 + DIM);
   Zv.resize(NumPlaneWaves);
   phi.resize(NumPlaneWaves);
 }

◆ setTwistAngle()

void setTwistAngle ( const PosType & tang )

set the twist angle

Definition at line 60 of file PWBasis.cpp.

References qmcplusplus::dot(), PWBasis::maxmaxg, PWBasis::reset(), and PWBasis::twist.

 {
   PosType dang   = twist - tang;
   bool sameTwist = dot(dang, dang) < std::numeric_limits<RealType>::epsilon();
   if (maxmaxg && sameTwist)
     return;
   twist = tang;
   reset();
 }

◆ trimforecut()

void trimforecut ( )

Remove basis elements if kinetic energy > ecut.

Keep and indexmap so we know how to match coefficients on read.

Definition at line 83 of file PWBasis.cpp.

References qmcplusplus::abs(), qmcplusplus::app_log(), PWBasis::C, qmcplusplus::dot(), PWBasis::gvecs, PWBasis::gvecs_shifted, PWBasis::inputmap, CrystalLattice< T, D >::k_cart(), PWBasis::kplusgvecs_cart, PWBasis::maxg, PWBasis::maxmaxg, PWBasis::minusModKplusG2, PWBasis::NumPlaneWaves, OHMMS_DIM, Matrix< T, Alloc >::resize(), PWBasis::twist, and PWBasis::twist_cart.

Referenced by PWBasis::reset().

 {
   //Convert the twist angle to Cartesian coordinates.
   twist_cart = Lattice.k_cart(twist);
   inputmap.resize(NumPlaneWaves);
   app_log() << "  PWBasis::TwistAngle (unit) =" << twist << std::endl;
   app_log() << "  PWBasis::TwistAngle (cart) =" << twist_cart << std::endl;
   app_log() << "  PWBasis::trimforecut NumPlaneWaves (before) =" << NumPlaneWaves << std::endl;
   std::vector<GIndex_t> gvecCopy(gvecs);
   std::vector<PosType> gcartCopy(kplusgvecs_cart);
   gvecs.clear();
   kplusgvecs_cart.clear();
   minusModKplusG2.reserve(NumPlaneWaves);
   //  RealType kcutoff2 = 2.0*ecut; //std::sqrt(2.0*ecut);
   int ngIn = NumPlaneWaves;
   for (int ig = 0, newig = 0; ig < ngIn; ig++)
   {
     //PosType tempvec = Lattice.k_cart(gvecCopy[ig]+twist);
     PosType tempvec = gcartCopy[ig] + twist_cart;
     RealType mod2   = dot(tempvec, tempvec);
 
     // Keep all the g-vectors
     // The cutoff energy is not stored in the HDF file now.
     // Is truncating the gvectors to a spherical shell necessary?
     if (true)
     {
       gvecs.push_back(gvecCopy[ig]);
       kplusgvecs_cart.push_back(tempvec);
       minusModKplusG2.push_back(-mod2);
       //Remember which position in the HDF5 file this came from...for coefficients
       inputmap[ig] = newig++;
     }
 #if 0
     if(mod2<=kcutoff2)
     {
       gvecs.push_back(gvecCopy[ig]);
       kplusgvecs_cart.push_back(tempvec);
       minusModKplusG2.push_back(-mod2);
       //Remember which position in the HDF5 file this came from...for coefficients
       inputmap[ig] = newig++;
     }
     else
     {
       inputmap[ig] = -1; //Temporary value...need to know final NumPlaneWaves.
       NumPlaneWaves--;
     }
 #endif
   }
 #if defined(PWBASIS_USE_RECURSIVE)
   //Store the maximum number of translations, within ecut, of any reciprocal cell vector.
   for (int ig = 0; ig < NumPlaneWaves; ig++)
     for (int i = 0; i < OHMMS_DIM; i++)
       if (std::abs(gvecs[ig][i]) > maxg[i])
         maxg[i] = std::abs(gvecs[ig][i]);
   gvecs_shifted.resize(NumPlaneWaves);
   for (int ig = 0; ig < NumPlaneWaves; ig++)
     gvecs_shifted[ig] = gvecs[ig] + maxg;
   maxmaxg = std::max(maxg[0], std::max(maxg[1], maxg[2]));
   //changes the order???? ok
   C.resize(3, 2 * maxmaxg + 2);
 #else
   maxmaxg = 1;
 #endif
   //    //make a copy of input to gvecCopy
   ////    for(int ig=0, newig=0; ig<ngIn; ig++) {
   //      //Check size of this g-vector
   //      PosType tempvec = Lattice.k_cart(gvecCopy[ig]+twist);
   //      RealType mod2 = dot(tempvec,tempvec);
   //      if(mod2<=kcutoff2){ //Keep this element
   //        gvecs.push_back(gvecCopy[ig]);
   //        kplusgvecs_cart.push_back(tempvec);
   //        minusModKplusG2.push_back(-mod2);
   //        //Remember which position in the HDF5 file this came from...for coefficients
   //        inputmap[ig] = newig++;
   ////#if !defined(QMC_COMPLEX)
   ////        //Build the negative vector. See comment at declaration (above) for details.
   ////        if(gvecCopy[ig][0] < 0)
   ////          negative.push_back(0);
   ////        else if(gvecCopy[ig][0] > 0)
   ////          negative.push_back(1);
   ////        else { //gx == 0, test gy
   ////          if(gvecCopy[ig][1] < 0)
   ////            negative.push_back(0);
   ////          else if(gvecCopy[ig][1] > 0)
   ////            negative.push_back(1);
   ////          else { //gx == gy == 0; test gz. If gz==0 also, take negative=1 (arbitrary)
   ////            if(gvecCopy[ig][2] < 0)
   ////              negative.push_back(0);
   ////            else
   ////              negative.push_back(1);
   ////          }
   ////        }
   ////#endif
   //      } else {
   //        inputmap[ig] = -1; //Temporary value...need to know final NumPlaneWaves.
   //        NumPlaneWaves--;
   //      }
   //    }
   //Finalize the basis. Fix temporary values of inputmap.
   //for(int ig=0; ig<inputmap.size(); ig++)
   //  if(inputmap[ig] == -1)
   //    inputmap[ig] = NumPlaneWaves; //For dumping coefficients of PWs>ecut
   app_log() << "                       NumPlaneWaves (after)  =" << NumPlaneWaves << std::endl;
 }

Member Data Documentation

◆ C

Matrix<ComplexType> C

private

Definition at line 66 of file PWBasis.h.

Referenced by PWBasis::trimforecut().

◆ ecut

RealType ecut

private

Definition at line 52 of file PWBasis.h.

Referenced by PWBasis::readbasis().

◆ gvecs

std::vector<GIndex_t> gvecs

private

gvecs in reduced coordiates

Definition at line 59 of file PWBasis.h.

Referenced by PWBasis::readbasis(), and PWBasis::trimforecut().

◆ gvecs_shifted

std::vector<GIndex_t> gvecs_shifted

private

Reduced coordinates with offset gvecs_shifted[][idim]=gvecs[][idim]+maxg[idim].

Definition at line 61 of file PWBasis.h.

Referenced by PWBasis::trimforecut().

◆ inputmap

std::vector<int> inputmap

Definition at line 108 of file PWBasis.h.

Referenced by PWOrbitalSet::addVector(), PWRealOrbitalSet::addVector(), and PWBasis::trimforecut().

◆ kplusgvecs_cart

std::vector<PosType> kplusgvecs_cart

private

Definition at line 64 of file PWBasis.h.

Referenced by PWBasis::evaluate(), PWBasis::evaluateAll(), PWBasis::readbasis(), and PWBasis::trimforecut().

◆ Lattice

ParticleLayout Lattice

local copy of Lattice

Definition at line 114 of file PWBasis.h.

◆ maxg

GIndex_t maxg

private

Definition at line 50 of file PWBasis.h.

Referenced by PWBasis::trimforecut().

◆ maxmaxg

int maxmaxg

private

max of maxg[i]

Definition at line 48 of file PWBasis.h.

Referenced by PWBasis::setTwistAngle(), and PWBasis::trimforecut().

◆ minusModKplusG2

std::vector<RealType> minusModKplusG2

private

Definition at line 63 of file PWBasis.h.

Referenced by PWBasis::evaluateAll(), and PWBasis::trimforecut().

◆ negative

std::vector<int> negative

private

Definition at line 73 of file PWBasis.h.

◆ NumPlaneWaves

int NumPlaneWaves

total number of basis functions

Definition at line 111 of file PWBasis.h.

Referenced by PWBasis::evaluate(), PWBasis::evaluateAll(), PWBasis::readbasis(), PWBasis::reset(), PWOrbitalSet::resize(), PWRealOrbitalSet::resize(), and PWBasis::trimforecut().

◆ phi

Vector<RealType> phi

Definition at line 106 of file PWBasis.h.

Referenced by PWBasis::evaluate(), and PWBasis::reset().

◆ twist

PosType twist

private

twist angle in reduced

Definition at line 54 of file PWBasis.h.

Referenced by PWBasis::setTwistAngle(), and PWBasis::trimforecut().

◆ twist_cart

PosType twist_cart

private

twist angle in cartesian

Definition at line 56 of file PWBasis.h.

Referenced by PWBasis::trimforecut().

◆ Z

Matrix<ComplexType> Z

Definition at line 87 of file PWBasis.h.

Referenced by PWOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluate_notranspose(), PWBasis::evaluateAll(), PWOrbitalSet::evaluateVGL(), PWRealOrbitalSet::evaluateVGL(), and PWBasis::reset().

◆ Zv

Vector<ComplexType> Zv

Definition at line 89 of file PWBasis.h.

Referenced by PWOrbitalSet::evaluate(), PWRealOrbitalSet::evaluate(), PWBasis::evaluate(), PWBasis::evaluateAll(), PWOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateValue(), and PWBasis::reset().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/PlaneWave/PWBasis.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/PlaneWave/PWBasis.cpp

Public Types

Public Member Functions

Public Attributes

Private Attributes

Detailed Description

Member Typedef Documentation

◆ GIndex_t

◆ ParticleLayout

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ PWBasis() [1/2]

◆ PWBasis() [2/2]

◆ ~PWBasis()

Member Function Documentation

◆ evaluate()

◆ evaluateAll()

◆ readbasis()

◆ reset()

◆ setTwistAngle()

◆ trimforecut()

Member Data Documentation

◆ C

◆ ecut

◆ gvecs

◆ gvecs_shifted

◆ inputmap

◆ kplusgvecs_cart

◆ Lattice

◆ maxg

◆ maxmaxg

◆ minusModKplusG2

◆ negative

◆ NumPlaneWaves

◆ phi

◆ twist

◆ twist_cart

◆ Z

◆ Zv