SkParserBase Class Reference

Base class for Sk parser. More...

Inheritance diagram for SkParserBase:

Collaboration diagram for SkParserBase:

Public Types
using	Grid_t = LinearGrid< 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 Member Functions
	SkParserBase ()
virtual	~SkParserBase ()
virtual void	parse (const std::string &fname)=0
void	get_grid (Grid_t &xgrid, Grid_t &ygrid, Grid_t &zgrid)
void	get_sk (std::vector< RealType > &sk, std::vector< RealType > &skerr)
std::vector< PosType >	get_grid_raw ()
std::vector< RealType >	get_sk_raw ()
std::vector< RealType >	get_skerr_raw ()
void	compute_sk ()
void	set_grid (const std::vector< PosType > &gridpoints)
void	set_grid (const std::vector< TinyVector< int, OHMMS_DIM >> &gridpoints)
void	compute_grid ()
bool	is_normalized ()
bool	has_grid ()
void	setName (std::string in_name)

Protected Attributes
bool	isParseSuccess
bool	isGridComputed
bool	isSkComputed
bool	hasGrid
bool	isNormalized
Grid_t	xgrid
Grid_t	ygrid
Grid_t	zgrid
std::vector< RealType >	skraw
std::vector< RealType >	skerr_raw
std::vector< PosType >	kgridraw
std::vector< RealType >	sk
std::vector< RealType >	skerr
std::vector< PosType >	kgrid
std::string	skname

Detailed Description

Base class for Sk parser.

parse is the only pure virtual function that must be overridden holds various information about S(k) and access functions used by qmcfinitesize

Definition at line 19 of file SkParserBase.h.

Member Typedef Documentation

Grid_t

using Grid_t = LinearGrid<RealType>

Definition at line 22 of file SkParserBase.h.

Constructor & Destructor Documentation

SkParserBase()

SkParserBase

(

)

Definition at line 7 of file SkParserBase.cpp.

References SkParserBase::kgrid, SkParserBase::kgridraw, SkParserBase::sk, SkParserBase::skerr, SkParserBase::skerr_raw, and SkParserBase::skraw.

                           : isParseSuccess(false), isGridComputed(false), isSkComputed(false), skname("SkAll")
{
  skraw.resize(0);
  sk.resize(0);
  skerr.resize(0);
  skerr_raw.resize(0);
  kgridraw.resize(0);
  kgrid.resize(0);
}

~SkParserBase()

virtual ~SkParserBase ( )

inlinevirtual

Definition at line 25 of file SkParserBase.h.

{}

Member Function Documentation

compute_grid()

void compute_grid

(

)

Definition at line 17 of file SkParserBase.cpp.

References APP_ABORT, qmcplusplus::get_gridinfo_from_posgrid(), SkParserBase::isGridComputed, SkParserBase::isParseSuccess, SkParserBase::kgrid, SkParserBase::kgridraw, LinearGrid< T, CT >::set(), SkParserBase::xgrid, SkParserBase::ygrid, and SkParserBase::zgrid.

Referenced by SkParserBase::compute_sk(), SkParserBase::get_grid(), and SkParserBase::set_grid().

{
  if (!isParseSuccess)
    APP_ABORT("SkParserBase::compute_grid(..) : Initial parse failed");

  //  cout<<" We're about to get grid info...\n";
  RealType lx(0), rx(0);
  RealType ly(0), ry(0);
  RealType lz(0), rz(0);

  RealType dx(0), dy(0), dz(0);
  IndexType Nx(0), Ny(0), Nz(0);
  get_gridinfo_from_posgrid(kgridraw, 0, lx, rx, dx, Nx);
  get_gridinfo_from_posgrid(kgridraw, 1, ly, ry, dy, Ny);
  get_gridinfo_from_posgrid(kgridraw, 2, lz, rz, dz, Nz);

  // cout<<" Done with grid info...\n";
  kgrid.resize(Nx * Ny * Nz);

  xgrid.set(lx, rx, Nx);
  ygrid.set(ly, ry, Ny);
  zgrid.set(lz, rz, Nz);


  isGridComputed = true;
}

compute_sk()

void compute_sk

(

)

Definition at line 74 of file SkParserBase.cpp.

References APP_ABORT, SkParserBase::compute_grid(), OneDimGridBase< T, CT >::getIndex(), SkParserBase::isGridComputed, SkParserBase::isParseSuccess, SkParserBase::isSkComputed, SkParserBase::kgrid, SkParserBase::kgridraw, OneDimGridBase< T, CT >::size(), SkParserBase::sk, SkParserBase::skerr, SkParserBase::skerr_raw, SkParserBase::skraw, SkParserBase::xgrid, SkParserBase::ygrid, and SkParserBase::zgrid.

Referenced by SkParserBase::get_sk().

{
  if (!isParseSuccess)
    APP_ABORT("SkParserBase::compute_sk() : Initial parse failed");
  //  cout<<"In compute_sk()\n";

  if (kgridraw.size() != skraw.size())
    APP_ABORT("SkParserBase::compute_sk() : Kgrid and SK not the same size");

  if (!isGridComputed)
    compute_grid();

  IndexType nx(0), ny(0), nz(0);
  IndexType Nx(0), Ny(0), Nz(0);
  IndexType newindex(0);

  Nx = xgrid.size();
  Ny = ygrid.size();
  Nz = zgrid.size();

  sk.resize(Nx * Ny * Nz);
  skerr.resize(Nx * Ny * Nz);

  //set k=(0,0,0), S(0)=0, Serr(0)=0

  nx = xgrid.getIndex(0);
  ny = ygrid.getIndex(0);
  nz = zgrid.getIndex(0);

  newindex = nx * Ny * Nz + ny * Nz + nz;

  kgrid[newindex] = 0;
  sk[newindex]    = 0.0;
  skerr[newindex] = 0.0;

  for (IndexType i = 0; i < kgridraw.size(); i++)
  {
    nx = xgrid.getIndex(kgridraw[i][0]);
    ny = ygrid.getIndex(kgridraw[i][1]);
    nz = zgrid.getIndex(kgridraw[i][2]);

    newindex        = nx * Ny * Nz + ny * Nz + nz;
    kgrid[newindex] = kgridraw[i];
    sk[newindex]    = skraw[i];
    skerr[newindex] = skerr_raw[i];
  }

  isSkComputed = true;
}

get_grid()

void get_grid	(	Grid_t &	xgrid,
		Grid_t &	ygrid,
		Grid_t &	zgrid
	)

Definition at line 63 of file SkParserBase.cpp.

References SkParserBase::compute_grid(), SkParserBase::isGridComputed, OneDimGridBase< T, CT >::rmax(), OneDimGridBase< T, CT >::rmin(), LinearGrid< T, CT >::set(), OneDimGridBase< T, CT >::size(), SkParserBase::xgrid, SkParserBase::ygrid, and SkParserBase::zgrid.

Referenced by QMCFiniteSize::initialize().

{
  //  cout<<"In get_grid(..)\n";
  if (!isGridComputed)
    compute_grid();
  //  cout<<"done with compute_grid()\n";
  xgrid_i.set(xgrid.rmin(), xgrid.rmax(), xgrid.size());
  ygrid_i.set(ygrid.rmin(), ygrid.rmax(), ygrid.size());
  zgrid_i.set(zgrid.rmin(), zgrid.rmax(), zgrid.size());
}

get_grid_raw()

std::vector<PosType> get_grid_raw ( )

inline

Definition at line 33 of file SkParserBase.h.

References SkParserBase::kgridraw.

{ return kgridraw; };

get_sk()

void get_sk	(	std::vector< RealType > &	sk,
		std::vector< RealType > &	skerr
	)

Definition at line 124 of file SkParserBase.cpp.

References SkParserBase::compute_sk(), SkParserBase::isSkComputed, SkParserBase::sk, and SkParserBase::skerr.

Referenced by QMCFiniteSize::execute().

{
  //  cout<<"In get_sk(..)\n";
  if (!isSkComputed)
    compute_sk();

  sk_i    = sk;
  skerr_i = skerr;
}

get_sk_raw()

std::vector<RealType> get_sk_raw ( )

inline

Definition at line 34 of file SkParserBase.h.

References SkParserBase::skraw.

Referenced by QMCFiniteSize::execute().

{ return skraw; };

get_skerr_raw()

std::vector<RealType> get_skerr_raw ( )

inline

Definition at line 35 of file SkParserBase.h.

References SkParserBase::skerr_raw.

Referenced by QMCFiniteSize::execute().

{ return skerr_raw; };

has_grid()

bool has_grid ( )

inline

Definition at line 44 of file SkParserBase.h.

References SkParserBase::hasGrid.

Referenced by QMCFiniteSize::initialize().

{ return hasGrid; }

is_normalized()

bool is_normalized ( )

inline

Definition at line 43 of file SkParserBase.h.

References SkParserBase::isNormalized.

Referenced by QMCFiniteSize::execute().

{ return isNormalized; }

parse()

virtual void parse ( const std::string &  fname )

pure virtual

Implemented in SkParserASCII, SkParserScalarDat, and SkParserHDF5.

set_grid() [1/2]

void set_grid

(

const std::vector< PosType > &

gridpoints

)

Definition at line 55 of file SkParserBase.cpp.

References APP_ABORT, SkParserBase::compute_grid(), SkParserBase::kgridraw, and SkParserBase::skraw.

Referenced by QMCFiniteSize::initialize().

{
  if (skraw.size() != kgridraw1.size())
    APP_ABORT("SkParserBase::set_grid:  S(k) and k-grid don't match");
  kgridraw = kgridraw1;
  compute_grid();
}

set_grid() [2/2]

void set_grid

(

const std::vector< TinyVector< int, OHMMS_DIM >> &

gridpoints

)

setName()

void setName ( std::string  in_name )

inline

Definition at line 46 of file SkParserBase.h.

References SkParserBase::skname.

{ skname = in_name; }

Member Data Documentation

hasGrid

bool hasGrid

protected

Definition at line 52 of file SkParserBase.h.

Referenced by SkParserBase::has_grid(), SkParserHDF5::parse(), SkParserScalarDat::parse(), and SkParserASCII::parse().

isGridComputed

bool isGridComputed

protected

Definition at line 50 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), and SkParserBase::get_grid().

isNormalized

bool isNormalized

protected

Definition at line 53 of file SkParserBase.h.

Referenced by SkParserBase::is_normalized(), SkParserHDF5::parse(), SkParserScalarDat::parse(), and SkParserASCII::parse().

isParseSuccess

bool isParseSuccess

protected

Definition at line 49 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), SkParserHDF5::parse(), SkParserScalarDat::parse(), and SkParserASCII::parse().

isSkComputed

bool isSkComputed

protected

Definition at line 51 of file SkParserBase.h.

Referenced by SkParserBase::compute_sk(), and SkParserBase::get_sk().

kgrid

std::vector<PosType> kgrid

protected

Definition at line 65 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), SkParserASCII::get_grid_from_data(), and SkParserBase::SkParserBase().

kgridraw

std::vector<PosType> kgridraw

protected

Definition at line 61 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), SkParserBase::get_grid_raw(), SkParserHDF5::parse(), SkParserASCII::parse(), SkParserBase::set_grid(), and SkParserBase::SkParserBase().

sk

std::vector<RealType> sk

protected

Definition at line 63 of file SkParserBase.h.

Referenced by SkParserBase::compute_sk(), SkParserBase::get_sk(), SkParserASCII::get_sk_from_data(), and SkParserBase::SkParserBase().

skerr

std::vector<RealType> skerr

protected

Definition at line 64 of file SkParserBase.h.

Referenced by SkParserBase::compute_sk(), SkParserBase::get_sk(), SkParserASCII::get_skerr_from_data(), and SkParserBase::SkParserBase().

skerr_raw

std::vector<RealType> skerr_raw

protected

Definition at line 60 of file SkParserBase.h.

Referenced by SkParserBase::compute_sk(), SkParserBase::get_skerr_raw(), SkParserHDF5::parse(), SkParserASCII::parse(), SkParserScalarDat::read_sk_file(), and SkParserBase::SkParserBase().

skname

std::string skname

protected

Definition at line 67 of file SkParserBase.h.

Referenced by SkParserHDF5::parse(), and SkParserBase::setName().

skraw

std::vector<RealType> skraw

protected

Definition at line 59 of file SkParserBase.h.

Referenced by SkParserBase::compute_sk(), SkParserBase::get_sk_raw(), SkParserHDF5::parse(), SkParserASCII::parse(), SkParserScalarDat::read_sk_file(), SkParserBase::set_grid(), and SkParserBase::SkParserBase().

xgrid

Grid_t xgrid

protected

Definition at line 55 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), and SkParserBase::get_grid().

ygrid

Grid_t ygrid

protected

Definition at line 56 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), and SkParserBase::get_grid().

zgrid

Grid_t zgrid

protected

Definition at line 57 of file SkParserBase.h.

Referenced by SkParserBase::compute_grid(), SkParserBase::compute_sk(), and SkParserBase::get_grid().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/QMCFiniteSize/SkParserBase.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/QMCFiniteSize/SkParserBase.cpp