EinsplineSet builder. More...

Inheritance diagram for EinsplineSetBuilder:

Collaboration diagram for EinsplineSetBuilder:

Classes
struct	CenterInfo

Public Types
enum	FormatType { QMCPACK, ESHDF }

using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >

using	UnitCellType = CrystalLattice< ParticleSet::Scalar_t, DIM >

Public Types inherited from SPOSetBuilder
using	indices_t = std::vector< int >

using	energies_t = std::vector< RealType >

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 Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Member Functions
	EinsplineSetBuilder (ParticleSet &p, const PSetMap &psets, Communicate *comm, xmlNodePtr cur)
	constructor More...

	~EinsplineSetBuilder () override
	destructor More...

std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur) override
	initialize the Antisymmetric wave function for electrons More...

std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur, SPOSetInputInfo &input_info) override
	initialize with the existing SPOSet More...

bool	ReadOrbitalInfo (bool skipChecks=false)

bool	ReadOrbitalInfo_ESHDF (bool skipChecks=false)

void	BroadcastOrbitalInfo ()

bool	CheckLattice ()

bool	ReadGvectors_ESHDF ()
	read gvectors for each twist More...

bool	TwistPair (PosType a, PosType b) const

void	TileIons ()

void	OccupyBands (int spin, int sortBands, int numOrbs, bool skipChecks=false)

void	OccupyBands_ESHDF (int spin, int sortBands, int numOrbs)

std::string	OrbitalPath (int ti, int bi)

Public Member Functions inherited from SPOSetBuilder
	SPOSetBuilder (const std::string &type_name, Communicate *comm)

virtual	~SPOSetBuilder ()

void	reserve_states (int nsets=1)
	reserve space for states (usually only one set, multiple for e.g. spin dependent einspline) More...

void	modify_states (int index=0)
	allow modification of state information More...

void	clear_states (int index=0)
	clear state information More...

std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur)
	create an sposet from xml and save the resulting SPOSet More...

std::unique_ptr< SPOSet >	createRotatedSPOSet (xmlNodePtr cur)
	create orbital rotation transformation from xml and save the resulting SPOSet More...

const std::string &	getTypeName () const

Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...

int	rank () const
	return the rank of the communicator More...

int	getGroupID () const
	return the group id of the communicator More...

Communicate *	getCommunicator () const
	return myComm More...

Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...

mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...

bool	is_manager () const
	return true if the rank == 0 More...

const std::string &	getName () const
	return the name More...

void	setName (const std::string &aname)

Public Attributes
const PSetMap &	ParticleSets
	reference to the particleset pool More...

ParticleSet &	TargetPtcl
	quantum particle set More...

ParticleSet *	SourcePtcl
	ionic system More...

std::vector< std::unique_ptr< std::vector< BandInfo > > >	FullBands
	Helper vector for sorting bands. More...

std::unique_ptr< BsplineReader >	MixedSplineReader
	reader to use BsplineReader More...

bool	HaveOrbDerivs
	This is true if we have the orbital derivatives w.r.t. the ion positions. More...

xmlNodePtr	XMLRoot
	root XML node with href, sort, tilematrix, twistnum, source, precision,truncate,version More...

std::map< H5OrbSet, SPOSet *, H5OrbSet >	SPOSetMap

hdf_archive	H5File

std::filesystem::path	H5FileName

FormatType	Format

TinyVector< int, 3 >	Version

std::string	parameterGroup

std::string	ionsGroup

std::string	eigenstatesGroup

std::vector< int >	Occ

Tensor< double, OHMMS_DIM >	Lattice

Tensor< double, OHMMS_DIM >	RecipLattice

Tensor< double, OHMMS_DIM >	LatticeInv

Tensor< double, OHMMS_DIM >	SuperLattice

Tensor< double, OHMMS_DIM >	GGt

UnitCellType	SuperCell

UnitCellType	PrimCell

UnitCellType	PrimCellInv

int	NumBands

int	NumElectrons

int	NumSpins

int	NumTwists

int	MaxNumGvecs

double	MeshFactor

RealType	MatchingTol

TinyVector< int, 3 >	MeshSize

std::vector< std::vector< TinyVector< int, 3 > > >	Gvecs

Vector< int >	IonTypes

Vector< TinyVector< double, OHMMS_DIM > >	IonPos

std::vector< int >	Super2Prim

int	twist_num_

std::vector< TinyVector< double, OHMMS_DIM > >	primcell_kpoints

Tensor< int, OHMMS_DIM >	TileMatrix

std::vector< TinyVector< int, OHMMS_DIM > >	UseTwists

std::vector< int >	IncludeTwists

std::vector< int >	DistinctTwists

bool	use_real_splines_
	if false, splines are conceptually complex valued More...

int	NumDistinctOrbitals

std::vector< bool >	MakeTwoCopies

std::map< TinyVector< int, OHMMS_DIM >, int, Int3less >	TwistMap

struct qmcplusplus::EinsplineSetBuilder::CenterInfo	AtomicCentersInfo

int	LastSpinSet

int	NumOrbitalsRead

std::string	occ_format

int	particle_hole_pairs

bool	makeRotations

Public Attributes inherited from SPOSetBuilder
bool	legacy
	whether implementation conforms only to legacy standard More...

std::vector< std::unique_ptr< SPOSetInfo > >	states
	state info of all possible states available in the basis More...

Protected Member Functions
void	bcastSortBands (int splin, int N, bool root)
	broadcast SortBands More...

void	set_metadata (int numOrbs, int twist_num_inp, const TinyVector< double, OHMMS_DIM > &twist_inp, bool skipChecks=false)
	a specific but clean code path in createSPOSetFromXML, for PBC, double, ESHDF More...

void	AnalyzeTwists2 (const int twist_num_inp, const TinyVector< double, OHMMS_DIM > &twist_inp)
	analyze twists of orbitals in h5 and determinine twist_num_ More...

Static Protected Attributes
static constexpr int	TWISTNUM_NO_INPUT = -9999
	twistnum_inp == -9999 to indicate no given input after parsing XML More...

static constexpr double	TWIST_NO_INPUT = -9999
	twist_inp[i] <= -9999 to indicate no given input after parsing XML More...

Additional Inherited Members
Protected Attributes inherited from SPOSetBuilder
const std::string	type_name_
	type name of the SPO objects built by this builder. More...

Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...

std::string	ClassName
	class Name More...

std::string	myName
	name of the object More...

Detailed Description

EinsplineSet builder.

Definition at line 114 of file EinsplineSetBuilder.h.

Member Typedef Documentation

◆ PSetMap

using PSetMap = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 117 of file EinsplineSetBuilder.h.

◆ UnitCellType

using UnitCellType = CrystalLattice<ParticleSet::Scalar_t, DIM>

Definition at line 118 of file EinsplineSetBuilder.h.

Member Enumeration Documentation

◆ FormatType

enum FormatType

Enumerator
QMCPACK
ESHDF

Definition at line 161 of file EinsplineSetBuilder.h.

   {
     QMCPACK,
     ESHDF
   } FormatType;

Constructor & Destructor Documentation

◆ EinsplineSetBuilder()

EinsplineSetBuilder	(	ParticleSet &	p,
		const PSetMap &	psets,
		Communicate *	comm,
		xmlNodePtr	cur
	)

constructor

Definition at line 41 of file EinsplineSetBuilderCommon.cpp.

References MPIObjectBase::ClassName, EinsplineSetBuilder::FullBands, ParticleSet::groups(), EinsplineSetBuilder::MatchingTol, SPOSetBuilder::states, and EinsplineSetBuilder::TileMatrix.

     : SPOSetBuilder("spline", comm),
       ParticleSets(psets),
       TargetPtcl(p),
       XMLRoot(cur),
       Format(QMCPACK),
       NumBands(0),
       NumElectrons(0),
       NumSpins(0),
       NumTwists(0),
       MeshFactor(1.0),
       MeshSize(0, 0, 0),
       twist_num_(-1),
       LastSpinSet(-1),
       NumOrbitalsRead(-1),
       makeRotations(false)
 {
   ClassName = "EinsplineSetBuilder";
 
   MatchingTol = 10 * std::numeric_limits<float>::epsilon();
   for (int i = 0; i < 3; i++)
     for (int j = 0; j < 3; j++)
       TileMatrix(i, j) = 0;
 
   //invalidate states by the basis class
   states.clear();
   states.resize(p.groups());
 
   //create vectors with nullptr
   FullBands.resize(p.groups());
 }

◆ ~EinsplineSetBuilder()

~EinsplineSetBuilder ( )

override

destructor

Definition at line 86 of file EinsplineSetBuilderCommon.cpp.

References DEBUG_MEMORY.

86 { DEBUG_MEMORY("EinsplineSetBuilder::~EinsplineSetBuilder"); }

DEBUG_MEMORY

#define DEBUG_MEMORY(msg)

Definition: Configuration.h:31

Member Function Documentation

◆ AnalyzeTwists2()

void AnalyzeTwists2	(	const int	twist_num_inp,
		const TinyVector< double, OHMMS_DIM > &	twist_inp
	)

protected

analyze twists of orbitals in h5 and determinine twist_num_

Parameters

twist_num_inp	twistnum XML input
twist_inp	twst XML input

Definition at line 332 of file EinsplineSetBuilderCommon.cpp.

Referenced by EinsplineSetBuilder::set_metadata().

 {
   Tensor<double, 3> S;
   for (int i = 0; i < 3; i++)
     for (int j = 0; j < 3; j++)
       S(i, j) = (double)TileMatrix(i, j);
 
   const int num_prim_kpoints = primcell_kpoints.size();
 
   // build a list of unique super twists that all the primitive cell k-point correspond to.
   std::vector<PosType> superFracs; // twist super twist coordinates
   std::vector<int>
       superIndex; // the indices of the super twists that correpsond to all the primitive cell k-points in the unique list.
   {
     // scan all the primitive cell k-points
     for (int ki = 0; ki < num_prim_kpoints; ki++)
     {
       PosType primTwist  = primcell_kpoints[ki];
       PosType superTwist = dot(S, primTwist);
       PosType kp         = PrimCell.k_cart(primTwist);
       PosType ks         = SuperCell.k_cart(superTwist);
       // check the consistency of tiling, primitive and super cells.
       if (dot(ks - kp, ks - kp) > 1.0e-6)
       {
         app_error() << "Primitive and super k-points do not agree.  Error in coding.\n";
         APP_ABORT("EinsplineSetBuilder::AnalyzeTwists2");
       }
       PosType frac = FracPart(superTwist);
       // verify if the super twist that correpsonds to this primitive cell k-point exists in the unique list or not.
       bool found = false;
       for (int j = 0; j < superFracs.size(); j++)
       {
         PosType diff = frac - superFracs[j];
         if (dot(diff, diff) < 1.0e-6)
         {
           found = true;
           superIndex.push_back(j);
         }
       }
       if (!found)
       {
         superIndex.push_back(superFracs.size());
         superFracs.push_back(frac);
       }
     }
     assert(superIndex.size() == num_prim_kpoints);
   }
 
   const int numSuperTwists = superFracs.size();
   {
     app_log() << "Found " << numSuperTwists << " distinct supercell twist" << (numSuperTwists > 1 ? "s" : "")
               << " based on " << num_prim_kpoints << " primitive cell k-point" << (num_prim_kpoints > 1 ? "s" : "")
               << std::endl;
     if (myComm->rank() == 0)
     {
       int n_tot_irred(0);
       for (int si = 0; si < numSuperTwists; si++)
       {
         std::array<char, 1000> buf;
         int length = std::snprintf(buf.data(), buf.size(), "Super twist #%d:  [ %9.5f %9.5f %9.5f ]\n", si,
                                    superFracs[si][0], superFracs[si][1], superFracs[si][2]);
         if (length < 0)
           throw std::runtime_error("Error converting Super twist to a string");
         app_log() << std::string_view(buf.data(), length);
         app_log().flush();
       }
     }
   }
 
   // For each supercell twist, create a list of primitive twists which correspond to it.
   std::vector<std::vector<int>> superSets;
   {
     superSets.resize(numSuperTwists);
     for (int ki = 0; ki < num_prim_kpoints; ki++)
       superSets[superIndex[ki]].push_back(ki);
   }
 
   { // look up a super cell twist and return its index in the unique list of super cell twists.
     std::function find_twist = [&](const TinyVector<double, OHMMS_DIM>& twist) {
       int twist_num  = -1;
       PosType gtFrac = FracPart(twist);
       float eps      = 1e-5;
       for (int si = 0; si < numSuperTwists; si++)
       {
         PosType locDiff = gtFrac - superFracs[si];
         if (dot(locDiff, locDiff) < eps)
           twist_num = si;
       }
 
       if (twist_num < 0)
       {
         std::array<char, 1000> buf;
         int length = std::
             snprintf(buf.data(), buf.size(),
                      "AnalyzeTwists2. Input twist [ %9.5f %9.5f %9.5f] not found in the list of super twists above.\n",
                      twist[0], twist[1], twist[2]);
         if (length < 0)
           throw std::runtime_error("Error generating error message");
         throw UniformCommunicateError(buf.data());
       }
       return twist_num;
     };
 
     if (twist_inp[0] > TWIST_NO_INPUT || twist_inp[1] > TWIST_NO_INPUT || twist_inp[2] > TWIST_NO_INPUT)
     {
       if (twist_num_inp != TWISTNUM_NO_INPUT)
         app_warning() << "twist attribute exists. twistnum attribute ignored. "
                          "To prevent this message, remove twistnum from input."
                       << std::endl;
 
       twist_num_ = find_twist(twist_inp);
     }
     else if (twist_num_inp != TWISTNUM_NO_INPUT)
     {
       app_warning() << "twist attribute does't exist but twistnum attribute was found. "
                     << "This is potentially ambiguous. Specifying twist attribute is preferred." << std::endl;
       if (twist_num_inp < 0 || twist_num_inp >= numSuperTwists)
       {
         std::ostringstream msg;
         msg << "AnalyzeTwists2. twistnum input value " << twist_num_inp << " is outside the acceptable range [0, "
             << numSuperTwists << ")." << std::endl;
         throw UniformCommunicateError(msg.str());
       }
       twist_num_ = twist_num_inp;
     }
     else
     {
       app_log() << "twist attribte does't exist. Set Gamma point." << std::endl;
       twist_num_ = find_twist({0, 0, 0});
     }
 
     assert(twist_num_ >= 0 && twist_num_ < numSuperTwists);
 
     std::array<char, 1000> buf;
     int length = std::snprintf(buf.data(), buf.size(), "  Using supercell twist %d:  [ %9.5f %9.5f %9.5f]", twist_num_,
                                superFracs[twist_num_][0], superFracs[twist_num_][1], superFracs[twist_num_][2]);
     if (length < 0)
       throw std::runtime_error("Error converting supercell twist to a string");
     app_log() << std::string_view(buf.data(), length) << std::endl;
   }
 
   TargetPtcl.setTwist(superFracs[twist_num_]);
 #ifndef QMC_COMPLEX
   // Check to see if supercell twist is okay to use with real wave
   // functions
   for (int dim = 0; dim < OHMMS_DIM; dim++)
   {
     double t = 2.0 * superFracs[twist_num_][dim];
     if (std::abs(t - round(t)) > MatchingTol * 100)
     {
       app_error() << "Cannot use this super twist with real wavefunctions.\n"
                   << "Please recompile with QMC_COMPLEX=1.\n";
       APP_ABORT("EinsplineSetBuilder::AnalyzeTwists2");
     }
   }
 #endif
   // Now check to see that each supercell twist has the right twists
   // to tile the primitive cell orbitals.
   const int numTwistsNeeded = std::abs(det(TileMatrix));
   for (int si = 0; si < numSuperTwists; si++)
   {
     // First make sure we have enough points
     if (superSets[si].size() != numTwistsNeeded)
     {
       std::array<char, 1000> buf;
       int length = std::snprintf(buf.data(), buf.size(), "Super twist %d should own %d k-points, but owns %d.\n", si,
                                  numTwistsNeeded, static_cast<int>(superSets[si].size()));
       if (length < 0)
         throw std::runtime_error("Error generating Super twist string");
       app_error() << std::string_view(buf.data(), length);
       if (si == twist_num_)
       {
         APP_ABORT("EinsplineSetBuilder::AnalyzeTwists2");
       }
       else
         continue;
     }
     // Now, make sure they are all distinct
     int N = superSets[si].size();
     for (int i = 0; i < N; i++)
     {
       PosType twistPrim_i  = primcell_kpoints[superSets[si][i]];
       PosType twistSuper_i = dot(S, twistPrim_i);
       PosType superInt_i   = IntPart(twistSuper_i);
       for (int j = i + 1; j < N; j++)
       {
         PosType twistPrim_j  = primcell_kpoints[superSets[si][j]];
         PosType twistSuper_j = dot(S, twistPrim_j);
         PosType superInt_j   = IntPart(twistSuper_j);
         if (dot(superInt_i - superInt_j, superInt_i - superInt_j) < 1.0e-6)
         {
           app_error() << "Identical k-points detected in super twist set " << si << std::endl;
           APP_ABORT_TRACE(__FILE__, __LINE__, "AnalyzeTwists2");
         }
       }
     }
   }
   app_log().flush();
   // Finally, record which k-points to include on this group of
   // processors, which have been assigned supercell twist twist_num_
   IncludeTwists.clear();
   for (int i = 0; i < superSets[twist_num_].size(); i++)
     IncludeTwists.push_back(superSets[twist_num_][i]);
   // Now, find out which twists are distinct
   DistinctTwists.clear();
 #ifndef QMC_COMPLEX
   std::vector<int> copyTwists;
   for (int i = 0; i < IncludeTwists.size(); i++)
   {
     int ti          = IncludeTwists[i];
     PosType twist_i = primcell_kpoints[ti];
     bool distinct   = true;
     for (int j = i + 1; j < IncludeTwists.size(); j++)
     {
       int tj          = IncludeTwists[j];
       PosType twist_j = primcell_kpoints[tj];
       PosType sum     = twist_i + twist_j;
       PosType diff    = twist_i - twist_j;
       if (TwistPair(twist_i, twist_j))
         distinct = false;
     }
     if (distinct)
       DistinctTwists.push_back(ti);
     else
       copyTwists.push_back(ti);
   }
   // Now determine which distinct twists require two copies
   MakeTwoCopies.resize(DistinctTwists.size());
   for (int i = 0; i < DistinctTwists.size(); i++)
   {
     MakeTwoCopies[i] = false;
     int ti           = DistinctTwists[i];
     PosType twist_i  = primcell_kpoints[ti];
     for (int j = 0; j < copyTwists.size(); j++)
     {
       int tj          = copyTwists[j];
       PosType twist_j = primcell_kpoints[tj];
       if (TwistPair(twist_i, twist_j))
         MakeTwoCopies[i] = true;
     }
     if (myComm->rank() == 0)
     {
       std::array<char, 1000> buf;
       int length = std::snprintf(buf.data(), buf.size(), "Using %d copies of twist angle [%6.3f, %6.3f, %6.3f]\n",
                                  MakeTwoCopies[i] ? 2 : 1, twist_i[0], twist_i[1], twist_i[2]);
       if (length < 0)
         throw std::runtime_error("Error generating string");
       app_log() << std::string_view(buf.data(), length);
       app_log().flush();
     }
   }
   // Find out if we can make real orbitals
   use_real_splines_ = true;
   for (int i = 0; i < DistinctTwists.size(); i++)
   {
     int ti        = DistinctTwists[i];
     PosType twist = primcell_kpoints[ti];
     for (int j = 0; j < OHMMS_DIM; j++)
       if (std::abs(twist[j] - 0.0) > MatchingTol && std::abs(twist[j] - 0.5) > MatchingTol &&
           std::abs(twist[j] + 0.5) > MatchingTol)
         use_real_splines_ = false;
   }
   if (use_real_splines_ && (DistinctTwists.size() > 1))
   {
     app_log() << "***** Use of real orbitals is possible, but not currently implemented\n"
               << "      with more than one twist angle.\n";
     use_real_splines_ = false;
   }
   if (use_real_splines_)
     app_log() << "Using real splines.\n";
   else
     app_log() << "Using complex splines.\n";
 #else
   DistinctTwists.resize(IncludeTwists.size());
   MakeTwoCopies.resize(IncludeTwists.size());
   for (int i = 0; i < IncludeTwists.size(); i++)
   {
     DistinctTwists[i] = IncludeTwists[i];
     MakeTwoCopies[i]  = false;
   }
   use_real_splines_ = false;
 #endif
 }

◆ bcastSortBands()

void bcastSortBands	(	int	splin,
		int	N,
		bool	root
	)

protected

broadcast SortBands

Parameters

N	number of state
root	true if it is the i/o node

Definition at line 702 of file EinsplineSetBuilderCommon.cpp.

References qmcplusplus::bcast(), Communicate::bcast(), EinsplineSetBuilder::FullBands, PooledData< T >::get(), EinsplineSetBuilder::MakeTwoCopies, MPIObjectBase::myComm, qmcplusplus::n, EinsplineSetBuilder::NumDistinctOrbitals, PooledData< T >::put(), and PooledData< T >::rewind().

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

 {
   std::vector<BandInfo>& SortBands(*FullBands[spin]);
 
   TinyVector<int, 2> nbands(int(SortBands.size()), n);
   mpi::bcast(*myComm, nbands);
 
   //buffer to serialize BandInfo
   PooledData<OHMMS_PRECISION_FULL> misc(nbands[0] * 4);
   n = NumDistinctOrbitals = nbands[1];
 
   if (root)
   {
     misc.rewind();
     for (int i = 0; i < n; ++i)
     {
       misc.put(SortBands[i].TwistIndex);
       misc.put(SortBands[i].BandIndex);
       misc.put(SortBands[i].Energy);
       misc.put(SortBands[i].MakeTwoCopies);
     }
 
     for (int i = n; i < SortBands.size(); ++i)
     {
       misc.put(SortBands[i].TwistIndex);
       misc.put(SortBands[i].BandIndex);
       misc.put(SortBands[i].Energy);
       misc.put(SortBands[i].MakeTwoCopies);
     }
   }
   myComm->bcast(misc);
 
   if (!root)
   {
     SortBands.resize(nbands[0]);
     misc.rewind();
     for (int i = 0; i < n; ++i)
     {
       misc.get(SortBands[i].TwistIndex);
       misc.get(SortBands[i].BandIndex);
       misc.get(SortBands[i].Energy);
       misc.get(SortBands[i].MakeTwoCopies);
     }
     for (int i = n; i < SortBands.size(); ++i)
     {
       misc.get(SortBands[i].TwistIndex);
       misc.get(SortBands[i].BandIndex);
       misc.get(SortBands[i].Energy);
       misc.get(SortBands[i].MakeTwoCopies);
     }
   }
 }

◆ BroadcastOrbitalInfo()

void BroadcastOrbitalInfo ( )

Definition at line 121 of file EinsplineSetBuilderCommon.cpp.

Referenced by EinsplineSetBuilder::set_metadata().

 {
   if (myComm->size() == 1)
     return;
   int numIons         = IonTypes.size();
   int numDensityGvecs = TargetPtcl.DensityReducedGvecs.size();
   PooledData<double> abuffer;
   PooledData<int> aibuffer;
   aibuffer.add(Version.begin(), Version.end()); //myComm->bcast(Version);
   aibuffer.add(Format);
   abuffer.add(Lattice.begin(), Lattice.end());           //myComm->bcast(Lattice);
   abuffer.add(RecipLattice.begin(), RecipLattice.end()); //myComm->bcast(RecipLattice);
   abuffer.add(SuperLattice.begin(), SuperLattice.end()); //myComm->bcast(SuperLattice);
   abuffer.add(LatticeInv.begin(), LatticeInv.end());     //myComm->bcast(LatticeInv);
   aibuffer.add(NumBands);                                //myComm->bcast(NumBands);
   aibuffer.add(NumElectrons);                            //myComm->bcast(NumElectrons);
   aibuffer.add(NumSpins);                                //myComm->bcast(NumSpins);
   aibuffer.add(NumTwists);                               //myComm->bcast(NumTwists);
   aibuffer.add(numIons);                                 //myComm->bcast(numIons);
   aibuffer.add(numDensityGvecs);
   aibuffer.add(HaveOrbDerivs);
   myComm->bcast(abuffer);
   myComm->bcast(aibuffer);
   if (myComm->rank())
   {
     abuffer.rewind();
     aibuffer.rewind();
     aibuffer.get(Version.begin(), Version.end());
     aibuffer.get(Format);
     abuffer.get(Lattice.begin(), Lattice.end());
     abuffer.get(RecipLattice.begin(), RecipLattice.end());
     abuffer.get(SuperLattice.begin(), SuperLattice.end());
     abuffer.get(LatticeInv.begin(), LatticeInv.end());
     aibuffer.get(NumBands);
     aibuffer.get(NumElectrons);
     aibuffer.get(NumSpins);
     aibuffer.get(NumTwists);
     aibuffer.get(numIons);
     aibuffer.get(numDensityGvecs);
     aibuffer.get(HaveOrbDerivs);
     TargetPtcl.DensityReducedGvecs.resize(numDensityGvecs);
     TargetPtcl.Density_G.resize(numDensityGvecs);
   }
   if (IonTypes.size() != numIons)
   {
     IonTypes.resize(numIons);
     IonPos.resize(numIons);
   }
   //new buffer
   PooledData<double> bbuffer;
   PooledData<int> bibuffer;
   for (int i = 0; i < numIons; ++i)
     bibuffer.add(IonTypes[i]);
   //myComm->bcast(IonTypes);
   bbuffer.add(&IonPos[0][0], &IonPos[0][0] + OHMMS_DIM * numIons);
   //myComm->bcast(IonPos);
   if (primcell_kpoints.size() != NumTwists)
     primcell_kpoints.resize(NumTwists);
   bbuffer.add(&primcell_kpoints[0][0], &primcell_kpoints[0][0] + OHMMS_DIM * NumTwists);
   bibuffer.add(&(TargetPtcl.DensityReducedGvecs[0][0]),
                &(TargetPtcl.DensityReducedGvecs[0][0]) + numDensityGvecs * OHMMS_DIM);
   bbuffer.add(&(TargetPtcl.Density_G[0]), &(TargetPtcl.Density_G[0]) + numDensityGvecs);
   myComm->bcast(bbuffer);
   myComm->bcast(bibuffer);
   if (myComm->rank())
   {
     bbuffer.rewind();
     bibuffer.rewind();
     for (int i = 0; i < numIons; ++i)
       bibuffer.get(IonTypes[i]);
     bbuffer.get(&IonPos[0][0], &IonPos[0][0] + OHMMS_DIM * numIons);
     bbuffer.get(&primcell_kpoints[0][0], &primcell_kpoints[0][0] + OHMMS_DIM * NumTwists);
     bibuffer.get(&(TargetPtcl.DensityReducedGvecs[0][0]),
                  &(TargetPtcl.DensityReducedGvecs[0][0]) + numDensityGvecs * OHMMS_DIM);
     bbuffer.get(&(TargetPtcl.Density_G[0]), &(TargetPtcl.Density_G[0]) + numDensityGvecs);
   }
   //buffer to bcast hybrid representation atomic orbital info
   PooledData<double> cbuffer;
   PooledData<int> cibuffer;
   myComm->bcast(cbuffer);
   myComm->bcast(cibuffer);
   AtomicCentersInfo.resize(numIons);
   Super2Prim.resize(SourcePtcl->R.size());
   cbuffer.add(AtomicCentersInfo.inner_cutoff.begin(), AtomicCentersInfo.inner_cutoff.end());
   cbuffer.add(AtomicCentersInfo.non_overlapping_radius.begin(), AtomicCentersInfo.non_overlapping_radius.end());
   cbuffer.add(AtomicCentersInfo.cutoff.begin(), AtomicCentersInfo.cutoff.end());
   cbuffer.add(AtomicCentersInfo.spline_radius.begin(), AtomicCentersInfo.spline_radius.end());
   cibuffer.add(Super2Prim.begin(), Super2Prim.end());
   cibuffer.add(AtomicCentersInfo.lmax.begin(), AtomicCentersInfo.lmax.end());
   cibuffer.add(AtomicCentersInfo.GroupID.begin(), AtomicCentersInfo.GroupID.end());
   cibuffer.add(AtomicCentersInfo.spline_npoints.begin(), AtomicCentersInfo.spline_npoints.end());
   myComm->bcast(cbuffer);
   myComm->bcast(cibuffer);
   if (myComm->rank())
   {
     cbuffer.rewind();
     cibuffer.rewind();
     cbuffer.get(AtomicCentersInfo.inner_cutoff.begin(), AtomicCentersInfo.inner_cutoff.end());
     cbuffer.get(AtomicCentersInfo.non_overlapping_radius.begin(), AtomicCentersInfo.non_overlapping_radius.end());
     cbuffer.get(AtomicCentersInfo.cutoff.begin(), AtomicCentersInfo.cutoff.end());
     cbuffer.get(AtomicCentersInfo.spline_radius.begin(), AtomicCentersInfo.spline_radius.end());
     cibuffer.get(Super2Prim.begin(), Super2Prim.end());
     cibuffer.get(AtomicCentersInfo.lmax.begin(), AtomicCentersInfo.lmax.end());
     cibuffer.get(AtomicCentersInfo.GroupID.begin(), AtomicCentersInfo.GroupID.end());
     cibuffer.get(AtomicCentersInfo.spline_npoints.begin(), AtomicCentersInfo.spline_npoints.end());
     for (int i = 0; i < numIons; i++)
       AtomicCentersInfo.ion_pos[i] = IonPos[i];
   }
 }

◆ CheckLattice()

bool CheckLattice ( )

Definition at line 89 of file EinsplineSetBuilderCommon.cpp.

References qmcplusplus::abs(), qmcplusplus::app_error(), ParticleSet::getLattice(), EinsplineSetBuilder::MatchingTol, OHMMS_DIM, EinsplineSetBuilder::SuperLattice, and EinsplineSetBuilder::TargetPtcl.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and qmcplusplus::TEST_CASE().

 {
   double diff = 0.0;
   for (int i = 0; i < OHMMS_DIM; i++)
     for (int j = 0; j < OHMMS_DIM; j++)
     {
       double max_abs =
           std::max(std::abs(SuperLattice(i, j)), static_cast<double>(std::abs(TargetPtcl.getLattice().R(i, j))));
       if (max_abs > MatchingTol)
         diff = std::max(diff, std::abs(SuperLattice(i, j) - TargetPtcl.getLattice().R(i, j)) / max_abs);
     }
 
   if (diff > MatchingTol)
   {
     std::ostringstream o;
     o.setf(std::ios::scientific, std::ios::floatfield);
     o.precision(6);
     o << "EinsplineSetBuilder::ReadOrbitalInfo_ESHDF \n" << "Mismatched supercell lattices.\n";
     o << " Lattice in ESHDF5 " << std::endl;
     o << SuperLattice << std::endl;
     o << " Lattice in xml" << std::endl;
     o << TargetPtcl.getLattice().R << std::endl;
     o << " Difference " << std::endl;
     o << SuperLattice - TargetPtcl.getLattice().R << std::endl;
     o << " Max relative error = " << diff << std::endl;
     o << " Tolerance      = " << MatchingTol << std::endl;
     app_error() << o.str();
     return false;
   }
   return true;
 }

◆ createSPOSet()

std::unique_ptr< SPOSet > createSPOSet	(	xmlNodePtr	cur,
		SPOSetInputInfo &	input_info
	)

overridevirtual

initialize with the existing SPOSet

Reimplemented from SPOSetBuilder.

Definition at line 280 of file EinsplineSetBuilder_createSPOs.cpp.

References OhmmsAttributeSet::add(), Communicate::barrier_and_abort(), EinsplineSetBuilder::H5FileName, SPOSetInputInfo::max_index(), EinsplineSetBuilder::MixedSplineReader, MPIObjectBase::myComm, OhmmsAttributeSet::put(), and EinsplineSetBuilder::SPOSetMap.

 {
   if (MixedSplineReader == 0)
     myComm->barrier_and_abort("EinsplineSetExtended<T> cannot create a SPOSet");
 
   std::string aname;
   int spinSet(0);
   OhmmsAttributeSet a;
   a.add(spinSet, "spindataset");
   a.add(spinSet, "group");
   a.put(cur);
 
   //allow only non-overlapping index sets and use the max index as the identifier
   int norb = input_info.max_index();
   H5OrbSet aset(H5FileName, spinSet, norb);
 
   auto bspline_zd = MixedSplineReader->create_spline_set(spinSet, cur, input_info);
   if (bspline_zd)
     SPOSetMap[aset] = bspline_zd.get();
   return bspline_zd;
 }

◆ createSPOSetFromXML()

std::unique_ptr< SPOSet > createSPOSetFromXML ( xmlNodePtr cur )

overridevirtual

initialize the Antisymmetric wave function for electrons

Parameters

cur	the current xml node

Implements SPOSetBuilder.

Reimplemented in EinsplineSpinorSetBuilder.

Definition at line 106 of file EinsplineSetBuilder_createSPOs.cpp.

Referenced by qmcplusplus::TEST_CASE(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

 {
   //use 2 bohr as the default when truncated orbitals are used based on the extend of the ions
   int numOrbs = 0;
   int sortBands(1);
   int spinSet       = 0;
   bool skipChecks   = false;
   int twist_num_inp = TWISTNUM_NO_INPUT;
   TinyVector<double, OHMMS_DIM> twist_inp(TWIST_NO_INPUT);
 
   std::string sourceName;
   std::string spo_prec("double");
   std::string truncate("no");
   std::string hybrid_rep("no");
   std::string skip_checks("no");
   std::string use_einspline_set_extended(
       "no"); // use old spline library for high-order derivatives, e.g. needed for backflow optimization
   std::string useGPU;
   std::string GPUsharing = "no";
 
   ScopedTimer spo_timer_scope(createGlobalTimer("einspline::CreateSPOSetFromXML", timer_level_medium));
 
   {
     TinyVector<int, OHMMS_DIM> TileFactor_do_not_use;
     OhmmsAttributeSet a;
     a.add(H5FileName, "href");
     a.add(TileFactor_do_not_use, "tile", {}, TagStatus::DELETED);
     a.add(sortBands, "sort");
     a.add(TileMatrix, "tilematrix");
     a.add(twist_num_inp, "twistnum");
     a.add(twist_inp, "twist");
     a.add(sourceName, "source");
     a.add(MeshFactor, "meshfactor");
     a.add(hybrid_rep, "hybridrep");
     a.add(useGPU, "gpu", CPUOMPTargetSelector::candidate_values);
     a.add(GPUsharing, "gpusharing"); // split spline across GPUs visible per rank
     a.add(spo_prec, "precision");
     a.add(truncate, "truncate");
     a.add(myName, "tag");
     a.add(skip_checks, "skip_checks");
 
     a.put(XMLRoot);
     a.add(numOrbs, "size");
     a.add(numOrbs, "norbs");
     a.add(spinSet, "spindataset");
     a.add(spinSet, "group");
     a.put(cur);
 
     if (myName.empty())
       myName = "einspline";
   }
 
   if (skip_checks == "yes")
     skipChecks = true;
 
   auto pit(ParticleSets.find(sourceName));
   if (pit == ParticleSets.end())
     myComm->barrier_and_abort("Einspline needs the source particleset");
   else
     SourcePtcl = pit->second.get();
 
   ///////////////////////////////////////////////
   // Read occupation information from XML file //
   ///////////////////////////////////////////////
   const std::vector<int> last_occ(Occ);
   Occ.resize(0, 0); // correspond to ground
   bool NewOcc(false);
 
   {
     OhmmsAttributeSet oAttrib;
     oAttrib.add(spinSet, "spindataset");
     oAttrib.put(cur);
   }
 
   xmlNodePtr spo_cur = cur;
   cur                = cur->children;
   while (cur != NULL)
   {
     std::string cname((const char*)(cur->name));
     if (cname == "occupation")
     {
       std::string occ_mode("ground");
       occ_format          = "energy";
       particle_hole_pairs = 0;
       OhmmsAttributeSet oAttrib;
       oAttrib.add(occ_mode, "mode");
       oAttrib.add(spinSet, "spindataset");
       oAttrib.add(occ_format, "format");
       oAttrib.add(particle_hole_pairs, "pairs");
       oAttrib.put(cur);
       if (occ_mode == "excited")
         putContent(Occ, cur);
       else if (occ_mode != "ground")
         myComm->barrier_and_abort("EinsplineSetBuilder::createSPOSet Only ground state occupation "
                                   "currently supported in EinsplineSetBuilder.");
     }
     cur = cur->next;
   }
   if (Occ != last_occ)
   {
     NewOcc = true;
   }
   else
     NewOcc = false;
 #if defined(MIXED_PRECISION)
   app_log() << "\t  MIXED_PRECISION=1 Overwriting the einspline storage to single precision.\n";
   spo_prec = "single"; //overwrite
 #endif
   H5OrbSet aset(H5FileName, spinSet, numOrbs);
   const auto iter = SPOSetMap.find(aset);
   if ((iter != SPOSetMap.end()) && (!NewOcc))
     app_warning() << "!!!!!!! Identical SPOSets are detected by EinsplineSetBuilder! "
                      "Implicit sharing one SPOSet for spin-up and spin-down electrons has been removed. "
                      "Each determinant creates its own SPOSet with dedicated memory for spline coefficients. "
                      "To avoid increasing the memory footprint of spline coefficients, "
                      "create a single SPOset outside the determinantset using 'sposet_collection' "
                      "and reference it by name on the determinant line."
                   << std::endl;
 
   if (FullBands[spinSet] == 0)
     FullBands[spinSet] = std::make_unique<std::vector<BandInfo>>();
 
   // Ensure the first SPO set must be spinSet==0
   // to correctly initialize key data of EinsplineSetBuilder
   if (SPOSetMap.size() == 0 && spinSet != 0)
     myComm->barrier_and_abort("The first SPO set must have spindataset=\"0\"");
 
   // set the internal parameters
   if (spinSet == 0)
     set_metadata(numOrbs, twist_num_inp, twist_inp, skipChecks);
 
   //////////////////////////////////
   // Create the OrbitalSet object
   //////////////////////////////////
   Timer mytimer;
   mytimer.restart();
   OccupyBands(spinSet, sortBands, numOrbs, skipChecks);
   if (spinSet == 0)
     TileIons();
 
   bool use_single = (spo_prec == "single" || spo_prec == "float");
 
   // safeguard for a removed feature
   if (truncate == "yes")
     myComm->barrier_and_abort(
         "The 'truncate' feature of spline SPO has been removed. Please use hybrid orbital representation.");
 
 #if !defined(QMC_COMPLEX)
   if (use_real_splines_)
   {
     //if(TargetPtcl.Lattice.SuperCellEnum != SUPERCELL_BULK && truncate=="yes")
     if (MixedSplineReader == 0)
       MixedSplineReader = createBsplineReal(this, use_single, hybrid_rep == "yes", useGPU);
   }
   else
 #endif
   {
     if (MixedSplineReader == 0)
       MixedSplineReader = createBsplineComplex(this, use_single, hybrid_rep == "yes", useGPU);
   }
 
   MixedSplineReader->setCommon(XMLRoot);
   // temporary disable the following function call, Ye Luo
   // RotateBands_ESHDF(spinSet, dynamic_cast<EinsplineSetExtended<std::complex<double> >*>(OrbitalSet));
   bcastSortBands(spinSet, NumDistinctOrbitals, myComm->rank() == 0);
   auto OrbitalSet = MixedSplineReader->create_spline_set(spinSet, spo_cur);
   if (!OrbitalSet)
     myComm->barrier_and_abort("Failed to create SPOSet*");
   app_log() << "Time spent in creating B-spline SPOs " << mytimer.elapsed() << " sec" << std::endl;
   OrbitalSet->finalizeConstruction();
   SPOSetMap[aset] = OrbitalSet.get();
   return OrbitalSet;
 }

◆ OccupyBands()

void OccupyBands	(	int	spin,
		int	sortBands,
		int	numOrbs,
		bool	skipChecks = `false`
	)

Definition at line 617 of file EinsplineSetBuilderCommon.cpp.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

 {
   if (myComm->rank() != 0)
     return;
   if (spin >= NumSpins && !skipChecks)
   {
     app_error() << "To developer: User is requesting for orbitals in an invalid spin group " << spin
                 << ". Current h5 file only contains spin groups " << "[0.." << NumSpins - 1 << "]." << std::endl;
     app_error() << "To user: Orbital H5 file contains no spin down data and is appropriate only for spin unpolarized "
                    "calculations. "
                 << "If this is your intent, please replace 'spindataset=1' with 'spindataset=0' in the input file."
                 << std::endl;
     abort();
   }
   if (Format == ESHDF)
   {
     OccupyBands_ESHDF(spin, sortBands, numOrbs);
     return;
   }
   std::string eigenstatesGroup;
   if (Version[0] == 0 && Version[1] == 11)
     eigenstatesGroup = "/eigenstates_3";
   else if (Version[0] == 0 && Version[1] == 20)
     eigenstatesGroup = "/eigenstates";
 
   if (FullBands[spin]->size())
   {
     app_log() << "  FullBand[" << spin << "] exists. Reuse it. " << std::endl;
     return;
   }
 
   std::vector<BandInfo>& SortBands(*FullBands[spin]);
 
   SortBands.clear();
   for (int ti = 0; ti < DistinctTwists.size(); ti++)
   {
     int tindex = DistinctTwists[ti];
     // First, read valence states
     for (int bi = 0; bi < NumBands; bi++)
     {
       BandInfo band;
       band.TwistIndex    = tindex;
       band.BandIndex     = bi;
       band.MakeTwoCopies = MakeTwoCopies[ti];
       // Read eigenenergy from file
       std::ostringstream ePath, sPath;
       if ((Version[0] == 0 && Version[1] == 11) || NumTwists > 1)
       {
         ePath << eigenstatesGroup << "/twist_" << tindex << "/band_" << bi << "/eigenvalue";
         sPath << eigenstatesGroup << "/twist_" << tindex << "/band_" << bi << "/spin";
       }
       else if (NumBands > 1)
       {
         ePath << eigenstatesGroup << "/twist/band_" << bi << "/eigenvalue";
         sPath << eigenstatesGroup << "/twist/band_" << bi << "/spin";
       }
       else
       {
         ePath << eigenstatesGroup << "/twist/band/eigenvalue";
         sPath << eigenstatesGroup << "/twist/band/spin";
       }
       band.Energy = -1.01e100;
       H5File.read(band.Energy, ePath.str());
       if (band.Energy > -1.0e100)
       {
         H5File.read(band.Spin, sPath.str());
         if (band.Spin == spin)
           SortBands.push_back(band);
       }
     }
   }
   int orbIndex        = 0;
   int numOrbs_counter = 0;
   while (numOrbs_counter < numOrbs)
   {
     if (SortBands[orbIndex].MakeTwoCopies)
       numOrbs_counter += 2;
     else
       numOrbs_counter++;
     orbIndex++;
   }
   NumDistinctOrbitals = orbIndex;
   app_log() << "We will read " << NumDistinctOrbitals << " distinct orbitals.\n";
 }

◆ OccupyBands_ESHDF()

void OccupyBands_ESHDF	(	int	spin,
		int	sortBands,
		int	numOrbs
	)

Definition at line 491 of file EinsplineSetBuilderESHDF.fft.cpp.

Referenced by EinsplineSetBuilder::OccupyBands().

 {
   if (myComm->rank() != 0)
     return;
 
   std::vector<BandInfo>& SortBands(*FullBands[spin]);
   SortBands.clear(); //??? can exit if SortBands is already made?
   int maxOrbs(0);
   for (int ti = 0; ti < DistinctTwists.size(); ti++)
   {
     int tindex = DistinctTwists[ti];
     // First, read valence states
     std::ostringstream ePath;
     ePath << "/electrons/kpoint_" << tindex << "/spin_" << spin << "/eigenvalues";
     std::vector<double> eigvals;
     H5File.read(eigvals, ePath.str());
     for (int bi = 0; bi < NumBands; bi++)
     {
       BandInfo band;
       band.TwistIndex    = tindex;
       band.BandIndex     = bi;
       band.MakeTwoCopies = MakeTwoCopies[ti];
       band.Energy        = eigvals[bi];
       if (band.Energy > -1.0e100)
         SortBands.push_back(band);
       if (MakeTwoCopies[ti])
         maxOrbs += 2;
       else
         maxOrbs++;
     }
   }
 
   app_log() << SortBands.size() << " complex-valued orbitals supplied by h5 can be expanded up to " << maxOrbs
             << " SPOs." << std::endl;
   if (maxOrbs < numOrbs)
     myComm->barrier_and_abort("EinsplineSetBuilder::OccupyBands_ESHDF user input requests "
                               "more orbitals than what the h5 file supplies.");
 
   // Now sort the bands by energy
   if (sortBands == 2)
   {
     app_log() << "Sorting the bands by index now:\n";
     sort(SortBands.begin(), SortBands.end(), sortByIndex);
   }
   else if (sortBands == 1)
   {
     app_log() << "Sorting the bands now:\n";
     sort(SortBands.begin(), SortBands.end());
   }
 
   std::vector<int> gsOcc(maxOrbs);
   int N_gs_orbs = numOrbs;
   int nocced(0);
   for (int ti = 0; ti < SortBands.size(); ti++)
   {
     if (nocced < N_gs_orbs)
     {
       if (SortBands[ti].MakeTwoCopies && (N_gs_orbs - nocced > 1))
       {
         nocced += 2;
         gsOcc[ti] = 2;
       }
       else if ((SortBands[ti].MakeTwoCopies && (N_gs_orbs - nocced == 1)) || !SortBands[ti].MakeTwoCopies)
       {
         nocced += 1;
         gsOcc[ti] = 1;
       }
     }
   }
   if (occ_format == "energy")
   {
     app_log() << "  Occupying bands based on energy in mode " << (Occ.size() > 0 ? "\"excited\"" : "\"ground\"")
               << std::endl;
     // To get the occupations right.
     std::vector<int> Removed(0, 0);
     std::vector<int> Added(0, 0);
     for (int ien = 0; ien < Occ.size(); ien++)
     {
       if (Occ[ien] < 0)
         Removed.push_back(-Occ[ien]);
       else if (Occ[ien] > 0)
         Added.push_back(Occ[ien]);
     }
     if (Added.size() - Removed.size() != 0)
     {
       app_log() << "need to add and remove same number of orbitals. " << Added.size() << " " << Removed.size()
                 << std::endl;
       APP_ABORT("ChangedOccupations");
     }
     std::vector<int> DiffOcc(maxOrbs, 0);
     //Probably a cleaner way to do this.
     for (int i = 0; i < Removed.size(); i++)
       DiffOcc[Removed[i] - 1] -= 1;
     for (int i = 0; i < Added.size(); i++)
       DiffOcc[Added[i] - 1] += 1;
     std::vector<int> SumOrb(SortBands.size(), 0);
     int doi(0);
     for (int i = 0; i < SumOrb.size(); i++)
     {
       if (SortBands[i].MakeTwoCopies)
       {
         SumOrb[i] = gsOcc[i] + DiffOcc[doi++];
         SumOrb[i] += DiffOcc[doi++];
       }
       else
         SumOrb[i] = gsOcc[i] + DiffOcc[doi++];
     }
     std::vector<BandInfo> ReOrderedBands;
     std::vector<BandInfo> RejectedBands;
     for (int i = 0; i < SumOrb.size(); i++)
     {
       if (SumOrb[i] == 2)
       {
         SortBands[i].MakeTwoCopies = true;
         ReOrderedBands.push_back(SortBands[i]);
       }
       else if (SumOrb[i] == 1)
       {
         SortBands[i].MakeTwoCopies = false;
         ReOrderedBands.push_back(SortBands[i]);
       }
       else if (SumOrb[i] == 0)
       {
         SortBands[i].MakeTwoCopies = false;
         RejectedBands.push_back(SortBands[i]);
       }
       else
       {
         app_log() << " Trying to add the same orbital (" << i << ") less than zero or more than 2 times." << std::endl;
         APP_ABORT("Sorting Excitation");
       }
     }
     ReOrderedBands.insert(ReOrderedBands.end(), RejectedBands.begin(), RejectedBands.end());
     SortBands = ReOrderedBands;
   }
   else if (occ_format == "band")
   {
     app_log() << "  Occupying bands based on (ti,bi) data." << std::endl;
     if (Occ.size() != particle_hole_pairs * 4)
     {
       app_log() << " Need Occ = pairs*4. Occ is (ti,bi) of removed, then added." << std::endl;
       app_log() << Occ.size() << " " << particle_hole_pairs << std::endl;
       APP_ABORT("ChangedOccupations");
     }
     int cnt(0);
     for (int ien = 0; ien < SortBands.size(); ien++)
     {
       if ((Occ[cnt] == SortBands[ien].TwistIndex) && (Occ[cnt + 1] == SortBands[ien].BandIndex))
       {
         if (cnt < particle_hole_pairs * 2)
         {
           gsOcc[ien] -= 1;
           cnt += 2;
           app_log() << "removing orbital " << ien << std::endl;
         }
         else
         {
           gsOcc[ien] += 1;
           app_log() << "adding orbital " << ien << std::endl;
           cnt += 2;
         }
       }
     }
     std::vector<BandInfo> ReOrderedBands;
     std::vector<BandInfo> RejectedBands;
     for (int i = 0; i < SortBands.size(); i++)
     {
       if (gsOcc[i] == 2)
       {
         SortBands[i].MakeTwoCopies = true;
         ReOrderedBands.push_back(SortBands[i]);
       }
       else if (gsOcc[i] == 1)
       {
         SortBands[i].MakeTwoCopies = false;
         ReOrderedBands.push_back(SortBands[i]);
       }
       else if (gsOcc[i] == 0)
       {
         SortBands[i].MakeTwoCopies = false;
         RejectedBands.push_back(SortBands[i]);
       }
       else
       {
         app_log() << " Trying to add the same orbital (" << i << ") less than zero or more than 2 times." << std::endl;
         APP_ABORT("Sorting Excitation");
       }
     }
     ReOrderedBands.insert(ReOrderedBands.end(), RejectedBands.begin(), RejectedBands.end());
     SortBands = ReOrderedBands;
   }
   //for(int sw=0;sw<Removed.size();sw++){
   //  app_log()<<" Swapping two orbitals "<<Removed[sw]<<" and "<<Added[sw]<< std::endl;
   //  BandInfo tempband(SortBands[Removed[sw]-1]);
   //  SortBands[Removed[sw]-1] = SortBands[Added[sw]-1];
   //  SortBands[Added[sw]-1] = tempband;
   //}
   int orbIndex        = 0;
   int numOrbs_counter = 0;
   while (numOrbs_counter < numOrbs)
   {
     if (SortBands[orbIndex].MakeTwoCopies)
       numOrbs_counter += 2;
     else
       numOrbs_counter++;
     orbIndex++;
   }
   NumDistinctOrbitals = orbIndex;
   app_log() << "We will read " << NumDistinctOrbitals << " distinct complex-valued orbitals from h5.\n";
 }

◆ OrbitalPath()

std::string OrbitalPath	(	int	ti,
		int	bi
	)

◆ ReadGvectors_ESHDF()

bool ReadGvectors_ESHDF ( )

read gvectors for each twist

Returns: true, if psi_g is found

Definition at line 369 of file EinsplineSetBuilderESHDF.fft.cpp.

References qmcplusplus::abs(), APP_ABORT, qmcplusplus::app_log(), Communicate::bcast(), qmcplusplus::ceil(), EinsplineSetBuilder::DistinctTwists, EinsplineSetBuilder::Gvecs, EinsplineSetBuilder::H5File, qmcplusplus::lower_bound(), EinsplineSetBuilder::MaxNumGvecs, EinsplineSetBuilder::MeshFactor, EinsplineSetBuilder::MeshSize, MPIObjectBase::myComm, EinsplineSetBuilder::NumTwists, Communicate::rank(), hdf_archive::read(), hdf_archive::readEntry(), and EinsplineSetBuilder::Version.

Referenced by BsplineReader::set_grid().

 {
   bool root = myComm->rank() == 0;
   //this is always ugly
   MeshSize    = 0;
   int hasPsig = 1;
   if (root)
   {
     H5File.readEntry(MeshSize, "/electrons/psi_r_mesh");
     H5File.readEntry(MeshSize, "/electrons/mesh");
   }
   myComm->bcast(MeshSize);
   hasPsig = (MeshSize[0] == 0);
   if (hasPsig)
   {
     int nallowed  = 257;
     int allowed[] = {72,    75,    80,    81,    90,    96,    100,   108,   120,   125,   128,   135,   144,   150,
                      160,   162,   180,   192,   200,   216,   225,   240,   243,   250,   256,   270,   288,   300,
                      320,   324,   360,   375,   384,   400,   405,   432,   450,   480,   486,   500,   512,   540,
                      576,   600,   625,   640,   648,   675,   720,   729,   750,   768,   800,   810,   864,   900,
                      960,   972,   1000,  1024,  1080,  1125,  1152,  1200,  1215,  1250,  1280,  1296,  1350,  1440,
                      1458,  1500,  1536,  1600,  1620,  1728,  1800,  1875,  1920,  1944,  2000,  2025,  2048,  2160,
                      2187,  2250,  2304,  2400,  2430,  2500,  2560,  2592,  2700,  2880,  2916,  3000,  3072,  3125,
                      3200,  3240,  3375,  3456,  3600,  3645,  3750,  3840,  3888,  4000,  4050,  4096,  4320,  4374,
                      4500,  4608,  4800,  4860,  5000,  5120,  5184,  5400,  5625,  5760,  5832,  6000,  6075,  6144,
                      6250,  6400,  6480,  6561,  6750,  6912,  7200,  7290,  7500,  7680,  7776,  8000,  8100,  8192,
                      8640,  8748,  9000,  9216,  9375,  9600,  9720,  10000, 10125, 10240, 10368, 10800, 10935, 11250,
                      11520, 11664, 12000, 12150, 12288, 12500, 12800, 12960, 13122, 13500, 13824, 14400, 14580, 15000,
                      15360, 15552, 15625, 16000, 16200, 16384, 16875, 17280, 17496, 18000, 18225, 18432, 18750, 19200,
                      19440, 19683, 20000, 20250, 20480, 20736, 21600, 21870, 22500, 23040, 23328, 24000, 24300, 24576,
                      25000, 25600, 25920, 26244, 27000, 27648, 28125, 28800, 29160, 30000, 30375, 30720, 31104, 31250,
                      32000, 32400, 32768, 32805, 33750, 34560, 34992, 36000, 36450, 36864, 37500, 38400, 38880, 39366,
                      40000, 40500, 40960, 41472, 43200, 43740, 45000, 46080, 46656, 46875, 48000, 48600, 49152, 50000,
                      50625, 51200, 51840, 52488, 54000, 54675, 55296, 56250, 57600, 58320, 59049, 60000, 60750, 61440,
                      62208, 62500, 64000, 64800, 65536};
     MaxNumGvecs   = 0;
     //    std::set<TinyVector<int,3> > Gset;
     // Read k-points for all G-vectors and take the union
     TinyVector<int, 3> maxIndex(0, 0, 0);
     Gvecs.resize(NumTwists);
     {
       int numg = 0;
       if (root)
       {
         std::ostringstream Gpath;
         Gpath << "/electrons/kpoint_0/gvectors";
         H5File.read(Gvecs[0], Gpath.str());
         numg = Gvecs[0].size();
       }
       myComm->bcast(numg);
       if (!root)
         Gvecs[0].resize(numg);
       myComm->bcast(Gvecs[0]);
       MaxNumGvecs = Gvecs[0].size();
       for (int ig = 0; ig < Gvecs[0].size(); ig++)
       {
         maxIndex[0] = std::max(maxIndex[0], std::abs(Gvecs[0][ig][0]));
         maxIndex[1] = std::max(maxIndex[1], std::abs(Gvecs[0][ig][1]));
         maxIndex[2] = std::max(maxIndex[2], std::abs(Gvecs[0][ig][2]));
       }
       // for (int ig=0; ig<Gvecs.size(); ig++)
       //  if (Gset.find(Gvecs[ig]) == Gset.end())
       //    Gset.insert(Gvecs[ig]);
     } //done with kpoint_0
     MeshSize[0] = (int)std::ceil(4.0 * MeshFactor * maxIndex[0]);
     MeshSize[1] = (int)std::ceil(4.0 * MeshFactor * maxIndex[1]);
     MeshSize[2] = (int)std::ceil(4.0 * MeshFactor * maxIndex[2]);
     //only use 2^a 3^b 5^c where a>=2  up to 65536
     int* ix     = std::lower_bound(allowed, allowed + nallowed, MeshSize[0]);
     int* iy     = std::lower_bound(allowed, allowed + nallowed, MeshSize[1]);
     int* iz     = std::lower_bound(allowed, allowed + nallowed, MeshSize[2]);
     MeshSize[0] = (MeshSize[0] > 128) ? *ix : (MeshSize[0] + MeshSize[0] % 2);
     MeshSize[1] = (MeshSize[1] > 128) ? *iy : (MeshSize[1] + MeshSize[1] % 2);
     MeshSize[2] = (MeshSize[2] > 128) ? *iz : (MeshSize[2] + MeshSize[2] % 2);
     if (Version[0] < 2)
     {
       //get the map for each twist, but use the MeshSize from kpoint_0
       app_log() << "  ESHDF::Version " << Version << std::endl;
       app_log() << "  Assumes distinct Gvecs set for different twists. Regenerate orbital files using updated QE."
                 << std::endl;
       for (int k = 0; k < DistinctTwists.size(); ++k)
       {
         int ik = DistinctTwists[k];
         if (ik == 0)
           continue; //already done
         int numg = 0;
         if (root)
         {
           std::ostringstream Gpath;
           Gpath << "/electrons/kpoint_" << ik << "/gvectors";
           H5File.read(Gvecs[ik], Gpath.str());
           numg = Gvecs[ik].size();
         }
         myComm->bcast(numg);
         if (numg == 0)
         {
           //copy kpoint_0, default
           Gvecs[ik] = Gvecs[0];
         }
         else
         {
           if (numg != MaxNumGvecs)
           {
             std::ostringstream o;
             o << "Twist " << ik << ": The number of Gvecs is different from kpoint_0."
               << " This is not supported anymore. Rerun pw2qmcpack.x or equivalent";
             APP_ABORT(o.str());
           }
           if (!root)
             Gvecs[ik].resize(numg);
           myComm->bcast(Gvecs[ik]);
         }
       }
     }
   }
   app_log() << "B-spline mesh factor is " << MeshFactor << std::endl;
   app_log() << "B-spline mesh size is (" << MeshSize[0] << ", " << MeshSize[1] << ", " << MeshSize[2] << ")\n";
   app_log() << "Maxmimum number of Gvecs " << MaxNumGvecs << std::endl;
   app_log().flush();
   return hasPsig;
 }

◆ ReadOrbitalInfo()

bool ReadOrbitalInfo ( bool skipChecks = false )

Definition at line 43 of file EinsplineSetBuilderESHDF.fft.cpp.

References qmcplusplus::app_error(), qmcplusplus::app_log(), qmcplusplus::Units::charge::e, EinsplineSetBuilder::ESHDF, EinsplineSetBuilder::Format, EinsplineSetBuilder::H5File, EinsplineSetBuilder::H5FileName, hdf_archive::open(), hdf_archive::read(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::Version.

Referenced by EinsplineSetBuilder::set_metadata().

 {
   if (!H5File.open(H5FileName, H5F_ACC_RDONLY))
   {
     app_error() << "Could not open HDF5 file \"" << H5FileName << "\" in EinsplineSetBuilder::ReadOrbitalInfo.\n";
     return false;
   }
 
   try
   {
     // Read format
     std::string format;
     H5File.read(format, "/format");
     if (format.find("ES") == std::string::npos)
       throw std::runtime_error("Format string input \"" + format + "\" doesn't contain \"ES\" keyword.");
     Format = ESHDF;
     H5File.read(Version, "/version");
     app_log() << "  HDF5 orbital file version " << Version[0] << "." << Version[1] << "." << Version[2] << std::endl;
   }
   catch (const std::exception& e)
   {
     app_error() << e.what() << std::endl
                 << "EinsplineSetBuilder::ReadOrbitalInfo h5 file format is too old or it is not a bspline orbital file!"
                 << std::endl;
     return false;
   }
 
   return ReadOrbitalInfo_ESHDF(skipChecks);
 }

◆ ReadOrbitalInfo_ESHDF()

bool ReadOrbitalInfo_ESHDF ( bool skipChecks = false )

Definition at line 73 of file EinsplineSetBuilderESHDF.fft.cpp.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo().

 {
   app_log() << "  Reading orbital file in ESHDF format.\n";
   H5File.read(Version, "/version");
   app_log() << "  ESHDF orbital file version " << Version[0] << "." << Version[1] << "." << Version[2] << std::endl;
   H5File.read(Lattice, "/supercell/primitive_vectors");
   RecipLattice = 2.0 * M_PI * inverse(Lattice);
   SuperLattice = dot(TileMatrix, Lattice);
   std::array<char, 1000> buff;
   int length = std::snprintf(buff.data(), buff.size(),
                              "  Lattice = \n    [ %9.6f %9.6f %9.6f\n"
                              "      %9.6f %9.6f %9.6f\n"
                              "      %9.6f %9.6f %9.6f ]\n",
                              Lattice(0, 0), Lattice(0, 1), Lattice(0, 2), Lattice(1, 0), Lattice(1, 1), Lattice(1, 2),
                              Lattice(2, 0), Lattice(2, 1), Lattice(2, 2));
   if (length < 0)
     throw std::runtime_error("Error converting lattice to a string");
   app_log() << std::string_view(buff.data(), length);
   length =
       std::snprintf(buff.data(), buff.size(),
                     "  SuperLattice = \n    [ %9.6f %9.6f %9.6f\n"
                     "      %9.6f %9.6f %9.6f\n"
                     "      %9.6f %9.6f %9.6f ]\n",
                     SuperLattice(0, 0), SuperLattice(0, 1), SuperLattice(0, 2), SuperLattice(1, 0), SuperLattice(1, 1),
                     SuperLattice(1, 2), SuperLattice(2, 0), SuperLattice(2, 1), SuperLattice(2, 2));
   if (length < 0)
     throw std::runtime_error("Error converting SuperLattice to a string");
   app_log() << std::string_view(buff.data(), length) << std::endl;
   if (!CheckLattice())
     throw std::runtime_error("CheckLattice failed");
   PrimCell.set(Lattice);
   for (int i = 0; i < 3; i++)
     for (int j = 0; j < 3; j++)
       LatticeInv(i, j) = RecipLattice(i, j) / (2.0 * M_PI);
   int have_dpsi = false;
   NumTwists = NumSpins = NumBands = 0;
   NumElectrons                    = TargetPtcl.getTotalNum();
   H5File.read(NumBands, "/electrons/kpoint_0/spin_0/number_of_states");
   H5File.readEntry(NumSpins, "/electrons/number_of_spins");
   H5File.read(NumTwists, "/electrons/number_of_kpoints");
   H5File.readEntry(have_dpsi, "/electrons/have_dpsi");
   HaveOrbDerivs = have_dpsi;
   app_log() << "bands=" << NumBands << ", elecs=" << NumElectrons << ", spins=" << NumSpins << ", twists=" << NumTwists
             << std::endl;
   //////////////////////////////////
   // Read ion types and locations //
   //////////////////////////////////
   Vector<int> species_ids;
   H5File.read(species_ids, "/atoms/species_ids");
   int num_species;
   H5File.read(num_species, "/atoms/number_of_species");
   std::vector<int> atomic_numbers(num_species);
   for (int isp = 0; isp < num_species; isp++)
   {
     std::ostringstream name;
     name << "/atoms/species_" << isp << "/atomic_number";
     H5File.readEntry(atomic_numbers[isp], name.str());
   }
   IonTypes.resize(species_ids.size());
   for (int i = 0; i < species_ids.size(); i++)
     IonTypes[i] = atomic_numbers[species_ids[i]];
   H5File.read(IonPos, "/atoms/positions");
   for (int i = 0; i < IonTypes.size(); i++)
     app_log() << "Atom type(" << i << ") = " << IonTypes[i] << std::endl;
   /////////////////////////////////////
   // Read atom orbital info from xml //
   /////////////////////////////////////
   // construct Super2Prim mapping.
   if (Super2Prim.size() == 0)
   {
     //SourcePtcl->convert2Cart(SourcePtcl->R);
     Super2Prim.resize(SourcePtcl->R.size(), -1);
     std::vector<int> prim_atom_counts;
     prim_atom_counts.resize(IonPos.size(), 0);
     for (int i = 0; i < SourcePtcl->R.size(); i++)
     {
       PosType ref = PrimCell.toUnit_floor(SourcePtcl->R[i]);
       for (int j = 0; j < IonPos.size(); j++)
       {
         PosType dr = PrimCell.toUnit_floor(IonPos[j]) - ref;
         for (int k = 0; k < OHMMS_DIM; k++)
           dr[k] -= round(dr[k]);
         if (dot(dr, dr) < MatchingTol)
         {
           if (Super2Prim[i] < 0)
           {
             Super2Prim[i] = j;
             prim_atom_counts[j]++;
           }
           else
           {
             app_error() << "Supercell ion " << i << " at " << SourcePtcl->R[j]
                         << " was found twice in the primitive cell as ion " << Super2Prim[i] << " and " << j
                         << std::endl;
             if (!skipChecks)
               abort();
           }
         }
       }
       if (Super2Prim[i] < 0)
       {
         app_error() << "Supercell ion " << i << " not found in the primitive cell" << std::endl;
         if (!skipChecks)
           abort();
       }
       else
       {
         //app_log() << "Supercell ion " << i << " mapped to primitive cell ion " << Super2Prim[i] << std::endl;
       }
     }
     const int tiling_size = std::abs(det(TileMatrix));
     for (int i = 0; i < IonPos.size(); i++)
       if (prim_atom_counts[i] != tiling_size)
       {
         app_error() << "Primitive cell ion " << i << " was found only " << prim_atom_counts[i]
                     << " times in the supercell rather than " << tiling_size << std::endl;
         if (!skipChecks)
           abort();
       }
     // construct AtomicCentersInfo
     AtomicCentersInfo.resize(IonPos.size());
     for (int i = 0; i < IonPos.size(); i++)
       AtomicCentersInfo.ion_pos[i] = IonPos[i];
     const auto& source_species = SourcePtcl->getSpeciesSet();
     int Zind                   = source_species.findAttribute("atomicnumber");
     const int table_id         = SourcePtcl->addTable(*SourcePtcl);
     const auto& ii_table       = SourcePtcl->getDistTable(table_id);
     SourcePtcl->update(true);
     for (int i = 0; i < IonPos.size(); i++)
     {
       AtomicCentersInfo.non_overlapping_radius[i] = std::numeric_limits<RealType>::max();
       //should only call get_first_neighbor to set non_overlapping_radius if there are more than one atom  in the cell
       if (Super2Prim.size() == 1)
         continue;
       for (int j = 0; j < Super2Prim.size(); j++)
         if (Super2Prim[j] == i)
         {
           // set GroupID for each ion in primitive cell
           if ((Zind < 0) || (source_species(Zind, SourcePtcl->GroupID[j]) == IonTypes[i]))
             AtomicCentersInfo.GroupID[i] = SourcePtcl->GroupID[j];
           else
           {
             app_error() << "Primitive cell ion " << i << " vs supercell ion " << j
                         << " atomic number not matching: " << IonTypes[i] << " vs "
                         << source_species(Zind, SourcePtcl->GroupID[j]) << std::endl;
             if (!skipChecks)
               abort();
           }
           // set non_overlapping_radius for each ion in primitive cell
           RealType r(0);
           PosType dr;
           ii_table.get_first_neighbor(j, r, dr, false);
           if (r < 1e-3)
             APP_ABORT("EinsplineSetBuilder::ReadOrbitalInfo_ESHDF too close ions <1e-3 bohr!");
           AtomicCentersInfo.non_overlapping_radius[i] = 0.5 * r;
           break;
         }
     }
 
     // load cutoff_radius, spline_radius, spline_npoints, lmax if exists.
     const int inner_cutoff_ind   = source_species.findAttribute("inner_cutoff");
     const int cutoff_radius_ind  = source_species.findAttribute("cutoff_radius");
     const int spline_radius_ind  = source_species.findAttribute("spline_radius");
     const int spline_npoints_ind = source_species.findAttribute("spline_npoints");
     const int lmax_ind           = source_species.findAttribute("lmax");
 
     for (int center_idx = 0; center_idx < AtomicCentersInfo.Ncenters; center_idx++)
     {
       const int my_GroupID = AtomicCentersInfo.GroupID[center_idx];
       if (inner_cutoff_ind >= 0)
         AtomicCentersInfo.inner_cutoff[center_idx] = source_species(inner_cutoff_ind, my_GroupID);
       if (cutoff_radius_ind >= 0)
         AtomicCentersInfo.cutoff[center_idx] = source_species(cutoff_radius_ind, my_GroupID);
       if (spline_radius_ind >= 0)
         AtomicCentersInfo.spline_radius[center_idx] = source_species(spline_radius_ind, my_GroupID);
       if (spline_npoints_ind >= 0)
         AtomicCentersInfo.spline_npoints[center_idx] = source_species(spline_npoints_ind, my_GroupID);
       if (lmax_ind >= 0)
         AtomicCentersInfo.lmax[center_idx] = source_species(lmax_ind, my_GroupID);
     }
   }
   ///////////////////////////
   // Read the twist angles //
   ///////////////////////////
   primcell_kpoints.resize(NumTwists);
   for (int ti = 0; ti < NumTwists; ti++)
   {
     std::ostringstream path;
     path << "/electrons/kpoint_" << ti << "/reduced_k";
     TinyVector<double, OHMMS_DIM> primcell_kpoints_DP;
     H5File.read(primcell_kpoints_DP, path.str());
     primcell_kpoints[ti] = primcell_kpoints_DP;
   }
   if (qmc_common.use_density)
   {
     //////////////////////////////////////////////////////////
     // Only if it is bulk: If the density has not been set in TargetPtcl, and   //
     // the density is available, read it in and save it     //
     // in TargetPtcl.                                       //
     //////////////////////////////////////////////////////////
     if (TargetPtcl.getLattice().SuperCellEnum == SUPERCELL_BULK)
     {
       // FIXME:  add support for more than one spin density
       if (TargetPtcl.Density_G.empty())
       {
         Array<double, OHMMS_DIM> Density_r_DP;
         TinyVector<int, 3> mesh;
         H5File.read(TargetPtcl.DensityReducedGvecs, "/electrons/density/gvectors");
         int numG = TargetPtcl.DensityReducedGvecs.size();
 // Convert primitive G-vectors to supercell G-vectors
 // Also, flip sign since ESHDF format uses opposite sign convention
 #pragma omp parallel for
         for (int iG = 0; iG < numG; iG++)
           TargetPtcl.DensityReducedGvecs[iG] = -1 * dot(TileMatrix, TargetPtcl.DensityReducedGvecs[iG]);
         app_log() << "  Read " << numG << " density G-vectors.\n";
         for (int ispin = 0; ispin < NumSpins; ispin++)
         {
           std::ostringstream density_r_path, density_g_path;
           density_r_path << "/electrons/density/spin_" << ispin << "/density_r";
           density_g_path << "/electrons/density/spin_" << ispin << "/density_g";
           H5File.readEntry(Density_r_DP, density_r_path.str());
           TargetPtcl.Density_r = Density_r_DP;
           if (TargetPtcl.DensityReducedGvecs.size())
           {
             app_log() << "  EinsplineSetBuilder found density in the HDF5 file.\n";
             std::vector<ComplexType> density_G;
             std::vector<std::complex<double>> Density_G_DP;
             H5File.read(Density_G_DP, density_g_path.str());
             density_G.assign(Density_G_DP.begin(), Density_G_DP.end());
             if (!density_G.size())
             {
               app_error() << "  Density reduced G-vectors defined, but not the" << " density.\n";
               abort();
             }
             else
             {
               if (ispin == 0)
                 TargetPtcl.Density_G = density_G;
               else
                 for (int iG = 0; iG < density_G.size(); iG++)
                   TargetPtcl.Density_G[iG] += density_G[iG];
             }
           }
         }
       }
       //////////////////////////////////////////////////////////
       // If the density has not been set in TargetPtcl, and   //
       // the density is available, read it in and save it     //
       // in TargetPtcl.                                       //
       //////////////////////////////////////////////////////////
       // FIXME:  add support for more than one spin potential
       if (!TargetPtcl.VHXC_r[0].size())
       {
         TinyVector<int, 3> mesh;
         H5File.readEntry(TargetPtcl.VHXCReducedGvecs, "/electrons/VHXC/gvectors");
         int numG = TargetPtcl.VHXCReducedGvecs.size();
 // Convert primitive G-vectors to supercell G-vectors
 // Also, flip sign since ESHDF format uses opposite sign convention
 #pragma omp parallel for
         for (int iG = 0; iG < numG; iG++)
           TargetPtcl.VHXCReducedGvecs[iG] = -1 * dot(TileMatrix, TargetPtcl.VHXCReducedGvecs[iG]);
         app_log() << "  Read " << numG << " VHXC G-vectors.\n";
         for (int ispin = 0; ispin < NumSpins; ispin++)
         {
           Array<double, OHMMS_DIM> VHXC_r_DP;
           std::ostringstream VHXC_r_path, VHXC_g_path;
           VHXC_r_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_r";
           VHXC_g_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_g";
           H5File.readEntry(VHXC_r_DP, VHXC_r_path.str());
           TargetPtcl.VHXC_r[ispin] = VHXC_r_DP;
           if (TargetPtcl.VHXCReducedGvecs.size())
           {
             app_log() << "  EinsplineSetBuilder found VHXC in the HDF5 file.\n";
             std::vector<std::complex<double>> VHXC_G_DP;
             std::vector<ComplexType> VHXC_G;
             H5File.read(VHXC_G_DP, VHXC_g_path.str());
             VHXC_G.assign(VHXC_G_DP.begin(), VHXC_G_DP.end());
             if (!VHXC_G.size())
             {
               app_error() << "  VHXC reduced G-vectors defined, but not the" << " VHXC.\n";
               abort();
             }
             else
               TargetPtcl.VHXC_G[ispin] = VHXC_G;
           }
         }
       }
     }
   }
   else
   {
     app_log() << "   Skip initialization of the density" << std::endl;
   }
   return true;
 }

◆ set_metadata()

void set_metadata	(	int	numOrbs,
		int	twist_num_inp,
		const TinyVector< double, OHMMS_DIM > &	twist_inp,
		bool	skipChecks = `false`
	)

protected

a specific but clean code path in createSPOSetFromXML, for PBC, double, ESHDF

Parameters

cur	the current xml node

Definition at line 39 of file EinsplineSetBuilder_createSPOs.cpp.

References EinsplineSetBuilder::AnalyzeTwists2(), qmcplusplus::app_log(), Communicate::barrier(), Communicate::barrier_and_abort(), EinsplineSetBuilder::BroadcastOrbitalInfo(), qmcplusplus::dot(), Timer::elapsed(), CrystalLattice< T, D >::G, EinsplineSetBuilder::GGt, MPIObjectBase::myComm, EinsplineSetBuilder::PrimCell, Communicate::rank(), EinsplineSetBuilder::ReadOrbitalInfo(), Timer::restart(), CrystalLattice< T, D >::set(), EinsplineSetBuilder::SuperCell, EinsplineSetBuilder::SuperLattice, EinsplineSetBuilder::TileMatrix, and qmcplusplus::transpose().

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

 {
   // 1. set a lot of internal parameters in the EinsplineSetBuilder class
   //  e.g. TileMatrix, use_real_splines_, DistinctTwists, MakeTwoCopies.
   // 2. this is also where metadata for the orbitals are read from the wavefunction hdf5 file
   //  and broadcast to MPI groups. Variables broadcasted are listed in
   //  EinsplineSetBuilderCommon.cpp EinsplineSetBuilder::BroadcastOrbitalInfo()
   //
 
   Timer orb_info_timer;
   // The tiling can be set by a simple vector, (e.g. 2x2x2), or by a
   // full 3x3 matrix of integers.  If the tilematrix was not set in
   // the input file...
   bool matrixNotSet = true;
   for (int i = 0; i < 3; i++)
     for (int j = 0; j < 3; j++)
       matrixNotSet = matrixNotSet && (TileMatrix(i, j) == 0);
   // then set the matrix to identity.
   if (matrixNotSet)
     for (int i = 0; i < 3; i++)
       for (int j = 0; j < 3; j++)
         TileMatrix(i, j) = (i == j) ? 1 : 0;
   if (myComm->rank() == 0)
   {
     std::array<char, 1000> buff;
     int length =
         std::snprintf(buff.data(), buff.size(), "  TileMatrix = \n [ %2d %2d %2d\n   %2d %2d %2d\n   %2d %2d %2d ]\n",
                       TileMatrix(0, 0), TileMatrix(0, 1), TileMatrix(0, 2), TileMatrix(1, 0), TileMatrix(1, 1),
                       TileMatrix(1, 2), TileMatrix(2, 0), TileMatrix(2, 1), TileMatrix(2, 2));
     if (length < 0)
       throw std::runtime_error("Error converting TileMatrix to a string");
     app_log() << std::string_view(buff.data(), length);
   }
   if (numOrbs == 0)
     myComm->barrier_and_abort(
         "EinsplineSetBuilder::createSPOSet You must specify the number of orbitals in the input file.");
   else
     app_log() << "  Reading " << numOrbs << " orbitals from HDF5 file.\n";
 
   /////////////////////////////////////////////////////////////////
   // Read the basic orbital information, without reading all the //
   // orbitals themselves.                                        //
   /////////////////////////////////////////////////////////////////
   orb_info_timer.restart();
   if (myComm->rank() == 0)
     if (!ReadOrbitalInfo(skipChecks))
       throw std::runtime_error("EinsplineSetBuilder::set_metadata Error reading orbital info from HDF5 file.");
   app_log() << "TIMER  EinsplineSetBuilder::ReadOrbitalInfo " << orb_info_timer.elapsed() << std::endl;
   myComm->barrier();
 
   orb_info_timer.restart();
   BroadcastOrbitalInfo();
   app_log() << "TIMER  EinsplineSetBuilder::BroadcastOrbitalInfo " << orb_info_timer.elapsed() << std::endl;
   app_log().flush();
 
   // setup primitive cell and supercell
   PrimCell.set(Lattice);
   SuperCell.set(SuperLattice);
   GGt = dot(transpose(PrimCell.G), PrimCell.G);
 
   // Now, analyze the k-point mesh to figure out the what k-points  are needed
   AnalyzeTwists2(twist_num_inp, twist_inp);
 }

◆ TileIons()

void TileIons ( )

Definition at line 245 of file EinsplineSetBuilderCommon.cpp.

References Vector< T, Alloc >::begin(), copy(), qmcplusplus::FracPart(), ParticleSet::getPrimitiveLattice(), ParticleSet::getTotalNum(), ParticleSet::GroupID, EinsplineSetBuilder::IonPos, EinsplineSetBuilder::IonTypes, ParticleSet::R, Vector< T, Alloc >::resize(), and EinsplineSetBuilder::SourcePtcl.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

 {
   //set the primitive lattice
   SourcePtcl->getPrimitiveLattice().set(Lattice);
 
   for (int j = 0; j < IonPos.size(); ++j)
     IonPos[j] = FracPart(SourcePtcl->getPrimitiveLattice().toUnit(IonPos[j]));
 
   IonPos.resize(SourcePtcl->getTotalNum());
   IonTypes.resize(SourcePtcl->getTotalNum());
   std::copy(SourcePtcl->R.begin(), SourcePtcl->R.end(), IonPos.begin());
   std::copy(SourcePtcl->GroupID.begin(), SourcePtcl->GroupID.end(), IonTypes.begin());
 
   //app_log() << "  Primitive Cell\n";
   //SourcePtcl->getPrimitiveLattice().print(app_log());
   //app_log() << "  Super Cell\n";
   //SourcePtcl->Lattice.print(app_log());
 
   //Don't need to do this, already one by ParticleSetPool.cpp
   //  Vector<TinyVector<double, OHMMS_DIM> > primPos   = IonPos;
   //  Vector<int>                            primTypes = IonTypes;
   //  int numCopies = std::abs(det(TileMatrix));
   //  IonTypes.resize(primPos.size()*numCopies);
   //  IonPos.resize  (primPos.size()*numCopies);
   //  int maxCopies = 10;
   //  using Vec3 = TinyVector<double,3>;
   //  int index=0;
   //  for (int i0=-maxCopies; i0<=maxCopies; i0++)
   //    for (int i1=-maxCopies; i1<=maxCopies; i1++)
   //      for (int i2=-maxCopies; i2<=maxCopies; i2++)
   //        for (int iat=0; iat < primPos.size(); iat++)
   //        {
   //          Vec3 r     = primPos[iat];
   //          Vec3 uPrim = PrimCell.toUnit(r);
   //          for (int i=0; i<3; i++)
   //            uPrim[i] -= std::floor(uPrim[i]);
   //          r = PrimCell.toCart(uPrim) + (double)i0*PrimCell.a(0) +
   //              (double)i1*PrimCell.a(1) + (double)i2*PrimCell.a(2);
   //          Vec3 uSuper = SuperCell.toUnit(r);
   //          if ((uSuper[0] >= -1.0e-4) && (uSuper[0] < 0.9999) &&
   //              (uSuper[1] >= -1.0e-4) && (uSuper[1] < 0.9999) &&
   //              (uSuper[2] >= -1.0e-4) && (uSuper[2] < 0.9999))
   //          {
   //            IonPos[index]= r;
   //            IonTypes[index]= primTypes[iat];
   //            index++;
   //          }
   //        }
   //  if (index != primPos.size()*numCopies)
   //  {
   //    app_error() << "The number of tiled ions, " << IonPos.size()
   //                << ", does not match the expected number of "
   //                << primPos.size()*numCopies << " or the index "<< index <<".  Aborting.\n";
   //    APP_ABORT("EinsplineSetBuilder::TileIons()");
   //  }
   //  if (myComm->rank() == 0)
   //  {
   //    char buf[1000];
   //    snprintf (buf, 1000, "Supercell reduced ion positions = \n");
   //    app_log() << buf;
   //    app_log().flush();
   //    for (int i=0; i<IonPos.size(); i++)
   //    {
   //      PosType u = SuperCell.toUnit(IonPos[i]);
   //      char buf2[1000];
   //      snprintf (buf2, 1000, "   %14.10f %14.10f %14.10f\n",
   //               u[0], u[1], u[2]);
   //      app_log() << buf2;
   //      app_log().flush();
   //      //     IonPos[i][0], IonPos[i][1], IonPos[i][2]);
   //    }
   //  }
 }

◆ TwistPair()

bool TwistPair	(	PosType	a,
		PosType	b
	)		const

Definition at line 320 of file EinsplineSetBuilderCommon.cpp.

References qmcplusplus::abs(), EinsplineSetBuilder::MatchingTol, qmcplusplus::n, and OHMMS_DIM.

Referenced by EinsplineSetBuilder::AnalyzeTwists2().

 {
   bool pair = true;
   for (int n = 0; n < OHMMS_DIM; n++)
   {
     double d = a[n] + b[n];
     if (std::abs(d - round(d)) > MatchingTol)
       pair = false;
   }
   return pair;
 }

Member Data Documentation

◆ AtomicCentersInfo

struct qmcplusplus::EinsplineSetBuilder::CenterInfo AtomicCentersInfo

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ DistinctTwists

std::vector<int> DistinctTwists

Definition at line 205 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::OccupyBands_ESHDF(), and EinsplineSetBuilder::ReadGvectors_ESHDF().

◆ eigenstatesGroup

std::string eigenstatesGroup

Definition at line 168 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::OccupyBands().

◆ Format

FormatType Format

Definition at line 166 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::OccupyBands(), and EinsplineSetBuilder::ReadOrbitalInfo().

◆ FullBands

std::vector<std::unique_ptr<std::vector<BandInfo> > > FullBands

Helper vector for sorting bands.

Definition at line 129 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::bcastSortBands(), BsplineReader::create_spline_set(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::EinsplineSetBuilder(), EinsplineSetBuilder::OccupyBands(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ GGt

Tensor<double, OHMMS_DIM> GGt

Definition at line 180 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::set_metadata().

◆ Gvecs

std::vector<std::vector<TinyVector<int, 3> > > Gvecs

Definition at line 187 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::ReadGvectors_ESHDF().

◆ H5File

hdf_archive H5File

Definition at line 158 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::OccupyBands_ESHDF(), EinsplineSetBuilder::ReadGvectors_ESHDF(), EinsplineSetBuilder::ReadOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ H5FileName

std::filesystem::path H5FileName

Definition at line 159 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::createSPOSet(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::ReadOrbitalInfo().

◆ HaveOrbDerivs

bool HaveOrbDerivs

This is true if we have the orbital derivatives w.r.t. the ion positions.

Definition at line 135 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ IncludeTwists

std::vector<int> IncludeTwists

Definition at line 205 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2().

◆ IonPos

Vector<TinyVector<double, OHMMS_DIM> > IonPos

Definition at line 190 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::TileIons().

◆ ionsGroup

std::string ionsGroup

Definition at line 168 of file EinsplineSetBuilder.h.

◆ IonTypes

Vector<int> IonTypes

Definition at line 189 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::TileIons().

◆ LastSpinSet

int LastSpinSet

Definition at line 255 of file EinsplineSetBuilder.h.

◆ Lattice

Tensor<double, OHMMS_DIM> Lattice

Definition at line 180 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ LatticeInv

Tensor<double, OHMMS_DIM> LatticeInv

Definition at line 180 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ makeRotations

bool makeRotations

Definition at line 259 of file EinsplineSetBuilder.h.

◆ MakeTwoCopies

std::vector<bool> MakeTwoCopies

Definition at line 212 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSetBuilder::bcastSortBands(), EinsplineSetBuilder::OccupyBands(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ MatchingTol

RealType MatchingTol

Definition at line 185 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSetBuilder::CheckLattice(), EinsplineSetBuilder::EinsplineSetBuilder(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::TwistPair().

◆ MaxNumGvecs

int MaxNumGvecs

Definition at line 183 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::ReadGvectors_ESHDF().

◆ MeshFactor

double MeshFactor

Definition at line 184 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::ReadGvectors_ESHDF().

◆ MeshSize

TinyVector<int, 3> MeshSize

Definition at line 186 of file EinsplineSetBuilder.h.

Referenced by BsplineReader::getSplineDumpFileName(), EinsplineSetBuilder::ReadGvectors_ESHDF(), and BsplineReader::set_grid().

◆ MixedSplineReader

std::unique_ptr<BsplineReader> MixedSplineReader

reader to use BsplineReader

Definition at line 132 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::createSPOSet(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ NumBands

int NumBands

Definition at line 182 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::OccupyBands_ESHDF(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ NumDistinctOrbitals

int NumDistinctOrbitals

Definition at line 208 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::bcastSortBands(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::OccupyBands(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ NumElectrons

int NumElectrons

Definition at line 182 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ NumOrbitalsRead

int NumOrbitalsRead

Definition at line 255 of file EinsplineSetBuilder.h.

◆ NumSpins

int NumSpins

Definition at line 182 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::OccupyBands(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ NumTwists

int NumTwists

Definition at line 182 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::ReadGvectors_ESHDF(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ Occ

std::vector<int> Occ

Definition at line 169 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ occ_format

std::string occ_format

Definition at line 257 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ parameterGroup

std::string parameterGroup

Definition at line 168 of file EinsplineSetBuilder.h.

◆ particle_hole_pairs

int particle_hole_pairs

Definition at line 258 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::OccupyBands_ESHDF().

◆ ParticleSets

const PSetMap& ParticleSets

reference to the particleset pool

Definition at line 121 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ PrimCell

UnitCellType PrimCell

Definition at line 181 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), BsplineReader::check_twists(), BsplineReader::initialize_spo2band(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::set_metadata().

◆ primcell_kpoints

std::vector<TinyVector<double, OHMMS_DIM> > primcell_kpoints

Definition at line 200 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSetBuilder::BroadcastOrbitalInfo(), BsplineReader::check_twists(), BsplineReader::initialize_spo2band(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ PrimCellInv

UnitCellType PrimCellInv

Definition at line 181 of file EinsplineSetBuilder.h.

◆ RecipLattice

Tensor<double, OHMMS_DIM> RecipLattice

Definition at line 180 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ SourcePtcl

ParticleSet* SourcePtcl

ionic system

Definition at line 125 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::TileIons().

◆ SPOSetMap

std::map<H5OrbSet, SPOSet*, H5OrbSet> SPOSetMap

Definition at line 139 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::createSPOSet(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ Super2Prim

std::vector<int> Super2Prim

Definition at line 192 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ SuperCell

UnitCellType SuperCell

Definition at line 181 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), and EinsplineSetBuilder::set_metadata().

◆ SuperLattice

Tensor<double, OHMMS_DIM> SuperLattice

Definition at line 180 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::CheckLattice(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), EinsplineSetBuilder::set_metadata(), and qmcplusplus::TEST_CASE().

◆ TargetPtcl

ParticleSet& TargetPtcl

quantum particle set

Definition at line 123 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSetBuilder::BroadcastOrbitalInfo(), BsplineReader::check_twists(), EinsplineSetBuilder::CheckLattice(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ TileMatrix

Tensor<int, OHMMS_DIM> TileMatrix

Definition at line 202 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), BsplineReader::create_spline_set(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::EinsplineSetBuilder(), BsplineReader::initialize_spo2band(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::set_metadata().

◆ TWIST_NO_INPUT

constexpr double TWIST_NO_INPUT = -9999

staticprotected

twist_inp[i] <= -9999 to indicate no given input after parsing XML

Definition at line 285 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ twist_num_

int twist_num_

Definition at line 198 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), BsplineReader::create_spline_set(), and BsplineReader::initialize_spo2band().

◆ TwistMap

std::map<TinyVector<int, OHMMS_DIM>, int, Int3less> TwistMap

Definition at line 214 of file EinsplineSetBuilder.h.

◆ TWISTNUM_NO_INPUT

constexpr int TWISTNUM_NO_INPUT = -9999

staticprotected

twistnum_inp == -9999 to indicate no given input after parsing XML

Definition at line 283 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ use_real_splines_

bool use_real_splines_

if false, splines are conceptually complex valued

Definition at line 207 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

◆ UseTwists

std::vector<TinyVector<int, OHMMS_DIM> > UseTwists

Definition at line 204 of file EinsplineSetBuilder.h.

◆ Version

TinyVector<int, 3> Version

Definition at line 167 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::ReadGvectors_ESHDF(), EinsplineSetBuilder::ReadOrbitalInfo(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

◆ XMLRoot

xmlNodePtr XMLRoot

root XML node with href, sort, tilematrix, twistnum, source, precision,truncate,version

Definition at line 137 of file EinsplineSetBuilder.h.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder_createSPOs.cpp
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilderCommon.cpp
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilderESHDF.fft.cpp

Classes

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Static Protected Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ PSetMap

◆ UnitCellType

Member Enumeration Documentation

◆ FormatType

Constructor & Destructor Documentation

◆ EinsplineSetBuilder()

◆ ~EinsplineSetBuilder()

Member Function Documentation

◆ AnalyzeTwists2()

◆ bcastSortBands()

◆ BroadcastOrbitalInfo()

◆ CheckLattice()

◆ createSPOSet()

◆ createSPOSetFromXML()

◆ OccupyBands()

◆ OccupyBands_ESHDF()

◆ OrbitalPath()

◆ ReadGvectors_ESHDF()

◆ ReadOrbitalInfo()

◆ ReadOrbitalInfo_ESHDF()

◆ set_metadata()

◆ TileIons()

◆ TwistPair()

Member Data Documentation

◆ AtomicCentersInfo

◆ DistinctTwists

◆ eigenstatesGroup

◆ Format

◆ FullBands

◆ GGt

◆ Gvecs

◆ H5File

◆ H5FileName

◆ HaveOrbDerivs

◆ IncludeTwists

◆ IonPos

◆ ionsGroup

◆ IonTypes

◆ LastSpinSet

◆ Lattice

◆ LatticeInv

◆ makeRotations

◆ MakeTwoCopies

◆ MatchingTol

◆ MaxNumGvecs

◆ MeshFactor

◆ MeshSize

◆ MixedSplineReader

◆ NumBands

◆ NumDistinctOrbitals

◆ NumElectrons

◆ NumOrbitalsRead

◆ NumSpins

◆ NumTwists

◆ Occ

◆ occ_format

◆ parameterGroup

◆ particle_hole_pairs

◆ ParticleSets

◆ PrimCell

◆ primcell_kpoints

◆ PrimCellInv

◆ RecipLattice

◆ SourcePtcl

◆ SPOSetMap

◆ Super2Prim

◆ SuperCell

◆ SuperLattice

◆ TargetPtcl

◆ TileMatrix

◆ TWIST_NO_INPUT