QMCPACK
Public Member Functions | Public Attributes | List of all members
SHOState Struct Reference
+ Inheritance diagram for SHOState:
+ Collaboration diagram for SHOState:

Public Member Functions

 SHOState ()
 
 ~SHOState () override
 
void set (TinyVector< int, DIM > qn, RealType e)
 
void sho_report (const std::string &pad="") const
 
- Public Member Functions inherited from SPOInfo
 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

TinyVector< int, DIM > quantum_number
 
- Public Attributes inherited from SPOInfo
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...
 

Additional Inherited Members

- Public Types inherited from SPOInfo
enum  { DIM = OHMMS_DIM }
 
using RealType = QMCTraits::RealType
 
- Static Public Attributes inherited from SPOInfo
static const int no_index = -1
 
static const int no_degeneracy = -1
 
static const RealType no_energy = std::numeric_limits<RealType>::max()
 

Detailed Description

Definition at line 23 of file SHOSet.h.

Constructor & Destructor Documentation

◆ SHOState()

SHOState ( )
inline

Definition at line 27 of file SHOSet.h.

References SPOInfo::energy, and SHOState::quantum_number.

28  {
29  quantum_number = -1;
30  energy = 0.0;
31  }
qmcplusplus::SHOState::quantum_number
TinyVector< int, DIM > quantum_number
Definition: SHOSet.h:25
qmcplusplus::SPOInfo::energy
RealType energy
energy of the orbital (in Hartree units)
Definition: SPOInfo.h:43

◆ ~SHOState()

~SHOState ( )
inlineoverride

Definition at line 33 of file SHOSet.h.

33 {}

Member Function Documentation

◆ set()

void set ( TinyVector< int, DIM >  qn,
RealType  e 
)
inline

Definition at line 35 of file SHOSet.h.

References qmcplusplus::Units::charge::e, SPOInfo::energy, and SHOState::quantum_number.

Referenced by SHOSetBuilder::update_basis_states().

36  {
37  quantum_number = qn;
38  energy = e;
39  }
qmcplusplus::SHOState::quantum_number
TinyVector< int, DIM > quantum_number
Definition: SHOSet.h:25
qmcplusplus::SPOInfo::energy
RealType energy
energy of the orbital (in Hartree units)
Definition: SPOInfo.h:43

◆ sho_report()

void sho_report ( const std::string &  pad = "") const
inline

Definition at line 41 of file SHOSet.h.

References qmcplusplus::app_log(), SPOInfo::energy, and SHOState::quantum_number.

42  {
43  app_log() << pad << "qn=" << quantum_number << " e=" << energy << std::endl;
44  }
qmcplusplus::app_log
std::ostream & app_log()
Definition: OutputManager.h:65
qmcplusplus::SHOState::quantum_number
TinyVector< int, DIM > quantum_number
Definition: SHOSet.h:25
qmcplusplus::SPOInfo::energy
RealType energy
energy of the orbital (in Hartree units)
Definition: SPOInfo.h:43

Member Data Documentation

◆ quantum_number

TinyVector<int, DIM> quantum_number

Definition at line 25 of file SHOSet.h.

Referenced by SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOState::set(), SHOState::sho_report(), SHOState::SHOState(), and SHOSetBuilder::update_basis_states().

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