SPOInfo Struct Reference

base class to describe a single orbital in an SPOSet More...

Inheritance diagram for SPOInfo:

Collaboration diagram for SPOInfo:

Public Types
enum	{ DIM = OHMMS_DIM }
using	RealType = QMCTraits::RealType

Public Member Functions
	SPOInfo ()
	SPOInfo (int orb_index, RealType en=no_energy)
virtual	~SPOInfo ()
bool	has_index () const
bool	has_energy () const
bool	has_degeneracy () const
SPOInfo *	copy ()
void	report (const std::string &pad="") const
	write orbital info to stdout More...

Public Attributes
int	index
	original orbital index in the maximal basis More...
int	degeneracy
	energetic degeneracy of the orbital More...
RealType	energy
	energy of the orbital (in Hartree units) More...

Static Public Attributes
static const int	no_index = -1
static const int	no_degeneracy = -1
static const RealType	no_energy = std::numeric_limits<RealType>::max()

Detailed Description

base class to describe a single orbital in an SPOSet

Definition at line 23 of file SPOInfo.h.

Member Typedef Documentation

RealType

using RealType = QMCTraits::RealType

Definition at line 25 of file SPOInfo.h.

Member Enumeration Documentation

anonymous enum

anonymous enum

Enumerator
DIM

Definition at line 27 of file SPOInfo.h.

  {
    DIM = OHMMS_DIM
  };

Constructor & Destructor Documentation

SPOInfo() [1/2]

SPOInfo

(

)

Definition at line 26 of file SPOInfo.cpp.

References SPOInfo::degeneracy, SPOInfo::energy, SPOInfo::index, SPOInfo::no_degeneracy, SPOInfo::no_energy, and SPOInfo::no_index.

Referenced by SPOInfo::copy().

{
  index      = no_index;
  degeneracy = no_degeneracy;
  energy     = no_energy;
}

SPOInfo() [2/2]

SPOInfo	(	int	orb_index,
		RealType	en = no_energy
	)

Definition at line 33 of file SPOInfo.cpp.

References SPOInfo::degeneracy, SPOInfo::energy, SPOInfo::index, and SPOInfo::no_degeneracy.

{
  index      = orb_index;
  degeneracy = no_degeneracy;
  energy     = en;
}

~SPOInfo()

virtual ~SPOInfo ( )

inlinevirtual

Definition at line 49 of file SPOInfo.h.

{}

Member Function Documentation

copy()

SPOInfo* copy ( )

inline

Definition at line 58 of file SPOInfo.h.

References SPOInfo::SPOInfo().

Referenced by SPOSetInfo::add().

{ return new SPOInfo(*this); }

has_degeneracy()

bool has_degeneracy ( ) const

inline

Definition at line 56 of file SPOInfo.h.

References SPOInfo::degeneracy, and SPOInfo::no_degeneracy.

Referenced by SPOInfo::report().

{ return degeneracy != no_degeneracy; }

has_energy()

bool has_energy ( ) const

inline

Definition at line 54 of file SPOInfo.h.

References SPOInfo::energy, and SPOInfo::no_energy.

Referenced by SPOInfo::report().

{ return energy != no_energy; }

has_index()

bool has_index ( ) const

inline

Definition at line 52 of file SPOInfo.h.

References SPOInfo::index, and SPOInfo::no_index.

Referenced by SPOInfo::report().

{ return index != no_index; }

report()

void report

(

const std::string &

pad = ""

)

const

write orbital info to stdout

Definition at line 40 of file SPOInfo.cpp.

References qmcplusplus::app_log(), SPOInfo::degeneracy, SPOInfo::energy, SPOInfo::has_degeneracy(), SPOInfo::has_energy(), SPOInfo::has_index(), and SPOInfo::index.

{
  if (has_index())
    app_log() << pad << "index      = " << index << std::endl;
  else
    app_log() << pad << "index      = not assigned" << std::endl;
  if (has_energy())
    app_log() << pad << "energy     = " << energy << std::endl;
  else
    app_log() << pad << "energy     = not assigned" << std::endl;
  if (has_degeneracy())
    app_log() << pad << "degeneracy = " << degeneracy << std::endl;
  else
    app_log() << pad << "degeneracy = not assigned" << std::endl;
  app_log().flush();
}

Member Data Documentation

degeneracy

int degeneracy

energetic degeneracy of the orbital

Definition at line 40 of file SPOInfo.h.

Referenced by SPOInfo::has_degeneracy(), SPOInfo::report(), and SPOInfo::SPOInfo().

energy

RealType energy

energy of the orbital (in Hartree units)

Definition at line 43 of file SPOInfo.h.

Referenced by SPOInfo::has_energy(), SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::occupy_energy_range(), EnergyOrder::operator()(), SPOInfo::report(), SHOState::set(), SHOState::sho_report(), SHOState::SHOState(), SPOInfo::SPOInfo(), and SHOSetBuilder::update_basis_states().

index

int index

original orbital index in the maximal basis

Definition at line 37 of file SPOInfo.h.

Referenced by SPOInfo::has_index(), qmcplusplus::spoinfo::index_order(), SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::occupy_energy_range(), SPOInfo::report(), and SPOInfo::SPOInfo().

no_degeneracy

const int no_degeneracy = -1

static

Definition at line 33 of file SPOInfo.h.

Referenced by SPOInfo::has_degeneracy(), and SPOInfo::SPOInfo().

no_energy

const RealType no_energy = std::numeric_limits<RealType>::max()

static

Definition at line 34 of file SPOInfo.h.

Referenced by SPOInfo::has_energy(), and SPOInfo::SPOInfo().

no_index

const int no_index = -1

static

Definition at line 32 of file SPOInfo.h.

Referenced by SPOInfo::has_index(), and SPOInfo::SPOInfo().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/SPOInfo.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/SPOInfo.cpp