EinsplineSetBuilder::CenterInfo Struct Reference

Collaboration diagram for EinsplineSetBuilder::CenterInfo:

Public Member Functions
	CenterInfo ()
void	resize (int ncenters)

Public Attributes
std::vector< int >	lmax
std::vector< int >	spline_npoints
std::vector< int >	GroupID
std::vector< double >	spline_radius
std::vector< double >	cutoff
std::vector< double >	inner_cutoff
std::vector< double >	non_overlapping_radius
std::vector< TinyVector< double, OHMMS_DIM > >	ion_pos
int	Ncenters

Detailed Description

Definition at line 224 of file EinsplineSetBuilder.h.

Constructor & Destructor Documentation

CenterInfo()

CenterInfo ( )

inline

Definition at line 231 of file EinsplineSetBuilder.h.

: Ncenters(0){};

Member Function Documentation

resize()

void resize ( int  ncenters )

inline

Definition at line 233 of file EinsplineSetBuilder.h.

References EinsplineSetBuilder::CenterInfo::cutoff, EinsplineSetBuilder::CenterInfo::GroupID, EinsplineSetBuilder::CenterInfo::inner_cutoff, EinsplineSetBuilder::CenterInfo::ion_pos, EinsplineSetBuilder::CenterInfo::lmax, EinsplineSetBuilder::CenterInfo::Ncenters, EinsplineSetBuilder::CenterInfo::non_overlapping_radius, EinsplineSetBuilder::CenterInfo::spline_npoints, and EinsplineSetBuilder::CenterInfo::spline_radius.

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

    {
      Ncenters = ncenters;
      lmax.resize(ncenters, -1);
      spline_npoints.resize(ncenters, -1);
      GroupID.resize(ncenters, 0);
      spline_radius.resize(ncenters, -1.0);
      inner_cutoff.resize(ncenters, -1.0);
      non_overlapping_radius.resize(ncenters, -1.0);
      cutoff.resize(ncenters, -1.0);
      ion_pos.resize(ncenters);
    }

Member Data Documentation

cutoff

std::vector<double> cutoff

Definition at line 227 of file EinsplineSetBuilder.h.

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

GroupID

std::vector<int> GroupID

Definition at line 226 of file EinsplineSetBuilder.h.

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

inner_cutoff

std::vector<double> inner_cutoff

Definition at line 227 of file EinsplineSetBuilder.h.

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

ion_pos

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

Definition at line 228 of file EinsplineSetBuilder.h.

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

lmax

std::vector<int> lmax

Definition at line 226 of file EinsplineSetBuilder.h.

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

Ncenters

int Ncenters

Definition at line 229 of file EinsplineSetBuilder.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and EinsplineSetBuilder::CenterInfo::resize().

non_overlapping_radius

std::vector<double> non_overlapping_radius

Definition at line 227 of file EinsplineSetBuilder.h.

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

spline_npoints

std::vector<int> spline_npoints

Definition at line 226 of file EinsplineSetBuilder.h.

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

spline_radius

std::vector<double> spline_radius

Definition at line 227 of file EinsplineSetBuilder.h.

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

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder.h