a group of bands More...

Collaboration diagram for BandInfoGroup:

Public Member Functions
	BandInfoGroup ()
	constructor More...

int	getNumDistinctOrbitals () const
	return the size of this band More...

int	getFirstSPO () const
	return the indext of the first SPO set More...

int	getLastSPO () const
	return the indext of the last SPO set More...

int	getNumSPOs () const
	return the number of SPOs More...

void	selectBands (const std::vector< BandInfo > &bigspace, double emin, double emax)
	select the bands within an energy range [emin,emax) More...

void	selectBands (const std::vector< BandInfo > &bigspace, int first_orb, int num_spos, bool relative)
	get the bands within [first_spo,first_spo+num_spos) More...

Public Attributes
int	GroupID
	index of the group More...

int	FirstSPO
	starting SPO More...

int	NumSPOs
	number of SPOs handled by this object More...

int	FirstBand
	starting band More...

int	TwistIndex
	twist index set by the full band not by the subset More...

std::vector< BandInfo >	myBands
	Bands that belong to this group. More...

std::string	myName
	name of this band More...

Detailed Description

a group of bands

Definition at line 66 of file BandInfo.h.

Constructor & Destructor Documentation

◆ BandInfoGroup()

BandInfoGroup ( )

constructor

Definition at line 20 of file BandInfo.cpp.

20 : FirstSPO(0), NumSPOs(0), FirstBand(0) {}

qmcplusplus::BandInfoGroup::FirstSPO

int FirstSPO

starting SPO

Definition: BandInfo.h:71

qmcplusplus::BandInfoGroup::FirstBand

int FirstBand

starting band

Definition: BandInfo.h:75

qmcplusplus::BandInfoGroup::NumSPOs

int NumSPOs

number of SPOs handled by this object

Definition: BandInfo.h:73

Member Function Documentation

◆ getFirstSPO()

int getFirstSPO ( ) const

inline

return the indext of the first SPO set

Definition at line 87 of file BandInfo.h.

References BandInfoGroup::FirstSPO.

Referenced by BsplineReader::check_twists().

87 { return FirstSPO; }

qmcplusplus::BandInfoGroup::FirstSPO

int FirstSPO

starting SPO

Definition: BandInfo.h:71

◆ getLastSPO()

int getLastSPO ( ) const

inline

return the indext of the last SPO set

Definition at line 89 of file BandInfo.h.

References BandInfoGroup::FirstSPO, and BandInfoGroup::NumSPOs.

Referenced by BsplineReader::check_twists().

89 { return NumSPOs + FirstSPO; }

qmcplusplus::BandInfoGroup::FirstSPO

int FirstSPO

starting SPO

Definition: BandInfo.h:71

qmcplusplus::BandInfoGroup::NumSPOs

int NumSPOs

number of SPOs handled by this object

Definition: BandInfo.h:73

◆ getNumDistinctOrbitals()

int getNumDistinctOrbitals ( ) const

inline

return the size of this band

Definition at line 85 of file BandInfo.h.

References BandInfoGroup::myBands.

Referenced by BsplineReader::check_twists(), HybridRepSetReader< SA >::initialize_hybrid_pio_gather(), and SplineSetReader< typename SA::SplineBase >::initialize_spline_pio_gather().

85 { return myBands.size(); }

qmcplusplus::BandInfoGroup::myBands

std::vector< BandInfo > myBands

Bands that belong to this group.

Definition: BandInfo.h:79

◆ getNumSPOs()

int getNumSPOs ( ) const

inline

return the number of SPOs

Definition at line 91 of file BandInfo.h.

References BandInfoGroup::NumSPOs.

Referenced by BsplineReader::check_twists().

91 { return NumSPOs; }

qmcplusplus::BandInfoGroup::NumSPOs

int NumSPOs

number of SPOs handled by this object

Definition: BandInfo.h:73

◆ selectBands() [1/2]

void selectBands	(	const std::vector< BandInfo > &	bigspace,
		double	emin,
		double	emax
	)

select the bands within an energy range [emin,emax)

Parameters

bigspace	a set of sorted bands
emin	minimum energy
emax	maxmimum energy

Definition at line 22 of file BandInfo.cpp.

References APP_ABORT, qmcplusplus::app_log(), BandInfoGroup::FirstBand, BandInfoGroup::FirstSPO, BandInfoGroup::myBands, qmcplusplus::Units::force::N, and BandInfoGroup::NumSPOs.

Referenced by BsplineReader::create_spline_set().

 {
   myBands.clear();
   if (emin > emax)
     return;
 
   int iorb    = 0;
   int N       = bigspace.size();
   int n_lower = 0;
   do
   {
     if (bigspace[iorb].Energy >= emin)
       break;
     n_lower += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
     ++iorb;
   } while (iorb < N);
 
   if (iorb >= N)
   {
     APP_ABORT("BandInfoGroup::selectBands failed due to iorb>=N");
   }
 
   FirstSPO  = n_lower;
   FirstBand = iorb;
   NumSPOs   = 0;
   while (iorb < N)
   {
     if (bigspace[iorb].Energy >= emax)
       break;
     myBands.push_back(bigspace[iorb]);
     NumSPOs += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
     ++iorb;
   }
 
   app_log() << "BandInfoGroup::selectBands using energy [" << emin << "," << emax << ")" << std::endl;
   app_log() << "  Number of distinct bands " << myBands.size() << std::endl;
   app_log() << "  First Band index " << FirstBand << std::endl;
   app_log() << "  First SPO index " << FirstSPO << std::endl;
   app_log() << "  Size of SPOs " << NumSPOs << std::endl;
 
   //for(int i=0; i<myBands.size(); ++i)
   //  app_log() << myBands[i].TwistIndex << " " << myBands[i].Energy << std::endl;
   app_log().flush();
 }

◆ selectBands() [2/2]

void selectBands	(	const std::vector< BandInfo > &	bigspace,
		int	first_orb,
		int	num_spos,
		bool	relative
	)

get the bands within [first_spo,first_spo+num_spos)

Parameters

bigspace	a set of sorted bands
first_orb	index of the first uniquie orbitals
num_spos	number of SPOs to be created
relative	if(relative) FirstSPO is set to any valid state index $[0,\infty)$

Definition at line 67 of file BandInfo.cpp.

References APP_ABORT, qmcplusplus::app_log(), BandInfoGroup::FirstBand, BandInfoGroup::FirstSPO, BandInfoGroup::myBands, qmcplusplus::Units::force::N, and BandInfoGroup::NumSPOs.

 {
   app_log() << "BandInfoGroup::selectBands bigspace has " << bigspace.size() << " distinct orbitals " << std::endl;
   myBands.clear();
 
   int iorb    = 0;
   int N       = bigspace.size();
   int n_lower = 0;
   do
   {
     if (iorb >= first_orb)
       break;
     n_lower += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
     ++iorb;
   } while (iorb < N);
 
   if (iorb >= N)
   {
     APP_ABORT("BandInfoGroup::selectBands failed due to iorb>=N");
   }
 
   FirstSPO   = (relative) ? n_lower : 0;
   FirstBand  = iorb;
   NumSPOs    = 0;
   int ns_max = num_spos - 1;
   while (iorb < N && NumSPOs < num_spos)
   {
     //if(myBands.size()>=num_orbs) break;
     myBands.push_back(bigspace[iorb]);
     NumSPOs += (NumSPOs < ns_max && bigspace[iorb].MakeTwoCopies) ? 2 : 1;
     ++iorb;
   }
 
   app_log() << "BandInfoGroup::selectBands using distinct orbitals [" << first_orb << "," << iorb << ")" << std::endl;
   app_log() << "  Number of distinct bands " << myBands.size() << std::endl;
   app_log() << "  First Band index " << FirstBand << std::endl;
   app_log() << "  First SPO index " << FirstSPO << std::endl;
   app_log() << "  Size of SPOs " << NumSPOs << std::endl;
 }

Member Data Documentation

◆ FirstBand

int FirstBand

starting band

Definition at line 75 of file BandInfo.h.

Referenced by BandInfoGroup::selectBands().

◆ FirstSPO

int FirstSPO

starting SPO

Definition at line 71 of file BandInfo.h.

Referenced by BandInfoGroup::getFirstSPO(), BandInfoGroup::getLastSPO(), and BandInfoGroup::selectBands().

◆ GroupID

int GroupID

index of the group

Definition at line 69 of file BandInfo.h.

Referenced by BsplineReader::create_spline_set().

◆ myBands

std::vector<BandInfo> myBands

Bands that belong to this group.

Definition at line 79 of file BandInfo.h.

Referenced by BsplineReader::check_twists(), BandInfoGroup::getNumDistinctOrbitals(), HybridRepSetReader< SA >::initialize_hybrid_pio_gather(), SplineSetReader< typename SA::SplineBase >::initialize_spline_pio_gather(), and BandInfoGroup::selectBands().

◆ myName

std::string myName

name of this band

Definition at line 81 of file BandInfo.h.

Referenced by BsplineReader::create_spline_set(), and BsplineReader::getSplineDumpFileName().

◆ NumSPOs

int NumSPOs

number of SPOs handled by this object

Definition at line 73 of file BandInfo.h.

Referenced by BandInfoGroup::getLastSPO(), BandInfoGroup::getNumSPOs(), and BandInfoGroup::selectBands().

◆ TwistIndex

int TwistIndex

twist index set by the full band not by the subset

Definition at line 77 of file BandInfo.h.

Referenced by BsplineReader::check_twists(), and BsplineReader::create_spline_set().

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

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

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ BandInfoGroup()

Member Function Documentation

◆ getFirstSPO()

◆ getLastSPO()

◆ getNumDistinctOrbitals()

◆ getNumSPOs()

◆ selectBands() [1/2]

◆ selectBands() [2/2]

Member Data Documentation

◆ FirstBand

◆ FirstSPO

◆ GroupID

◆ myBands

◆ myName

◆ NumSPOs

◆ TwistIndex