SPOSetInfo Class Reference

collection of orbital info for SPOSet instance or builder More...

Collaboration diagram for SPOSetInfo:

Public Types
using	RealType = QMCTraits::RealType
using	states_t = std::vector< SPOInfo * >
using	orderings = spoinfo::orderings

Public Member Functions
	SPOSetInfo ()
	~SPOSetInfo ()
void	add (SPOInfo &state)
void	add (SPOInfo *state)
void	add (std::vector< SPOInfo *> &state_vector)
void	add (SPOSetInfo &other)
void	finish (orderings ord=spoinfo::no_order, RealType tol=1e-6)
	renders collection immutable, must be called at end of initialization More...
bool	complete () const
bool	partial () const
bool	has_indices () const
bool	has_energies () const
int	size () const
const SPOInfo *	operator[] (int s) const
const SPOInfo *	operator[] (int s)
int	min_index () const
int	max_index () const
RealType	energy_tolerance () const
bool	contiguous () const
bool	unordered () const
bool	index_ordered () const
bool	energy_ordered () const
void	report (const std::string &pad="")
template<typename SPOI >
void	finish (std::vector< SPOI *> &state_vector, orderings ord=spoinfo::no_order, RealType tol=1e-6)
template<typename SPOI >
void	finish (std::vector< int > &subset, std::vector< SPOI *> &state_vector, orderings ord=spoinfo::no_order, RealType tol=1e-6)

Private Member Functions
void	index_sort ()
	sort states by index More...
void	energy_sort (RealType tol)
	sort states by energy More...
void	count_degeneracies ()
	count energetic degeneracy of states More...
void	determine_order (RealType tol)
	determine the ordering of the states, if any More...
void	modify ()
	render collection mutable More...
void	clear ()
	empty collection and render mutable More...

Private Attributes
bool	is_complete
	whether initialization is complete and SPOSetInfo is ready for use More...
bool	indices_present
	whether all states have an index assigned More...
bool	energies_present
	whether all states have an energy assigned More...
orderings	order
	enum for how states are ordered More...
RealType	energy_tol
	tolerance used to sort energies More...
int	index_min
	minimum orbital index in the set (w.r.t the full set) More...
int	index_max
	maximum orbital index in the set (w.r.t the full set) More...
std::vector< SPOInfo * >	states
	collection of SPOInfo More...

Friends
class	SPOSetBuilder

Detailed Description

collection of orbital info for SPOSet instance or builder

Definition at line 25 of file SPOSetInfo.h.

Member Typedef Documentation

orderings

using orderings = spoinfo::orderings

Definition at line 30 of file SPOSetInfo.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 28 of file SPOSetInfo.h.

states_t

using states_t = std::vector<SPOInfo*>

Definition at line 29 of file SPOSetInfo.h.

Constructor & Destructor Documentation

SPOSetInfo()

SPOSetInfo

(

)

Definition at line 28 of file SPOSetInfo.cpp.

{ modify(); }

~SPOSetInfo()

~SPOSetInfo

(

)

Definition at line 30 of file SPOSetInfo.cpp.

References qmcplusplus::delete_iter().

{ delete_iter(states.begin(), states.end()); }

Member Function Documentation

add() [1/4]

void add

(

SPOInfo &

state

)

Definition at line 34 of file SPOSetInfo.cpp.

References SPOInfo::copy().

Referenced by SPOSetInfo::finish(), and BsplineReader::initialize_spo2band().

{ states.push_back(state.copy()); }

add() [2/4]

void add

(

SPOInfo *

state

)

Definition at line 36 of file SPOSetInfo.cpp.

References SPOInfo::copy().

{ states.push_back(state->copy()); }

add() [3/4]

void add

(

std::vector< SPOInfo *> &

state_vector

)

Definition at line 38 of file SPOSetInfo.cpp.

References qmcplusplus::simd::add().

{
  for (int i = 0; i < state_vector.size(); ++i)
    add(state_vector[i]);
}

add() [4/4]

void add

(

SPOSetInfo &

other

)

Definition at line 44 of file SPOSetInfo.cpp.

References qmcplusplus::simd::add(), and SPOSetInfo::states.

{
  states_t::iterator so = other.states.begin(), so_end = other.states.end();
  for (; so != so_end; ++so)
    add((*so));
}

clear()

void clear ( )

private

empty collection and render mutable

Definition at line 241 of file SPOSetInfo.cpp.

References qmcplusplus::delete_iter().

{
  delete_iter(states.begin(), states.end());
  states.clear();
  modify();
}

complete()

bool complete

(

)

const

Definition at line 83 of file SPOSetInfo.cpp.

{ return is_complete; }

contiguous()

bool contiguous

(

)

const

Definition at line 109 of file SPOSetInfo.cpp.

{ return index_max - index_min == size() - 1; }

count_degeneracies()

void count_degeneracies ( )

private

count energetic degeneracy of states

Definition at line 166 of file SPOSetInfo.cpp.

References qmcplusplus::abs(), qmcplusplus::spoinfo::energy_ordered, qmcplusplus::n, and qmcplusplus::Units::time::s.

{
  if (energy_ordered())
  {
    states_t::iterator stmp, s = states.begin(), s_end = states.end();
    while (s != s_end)
    {
      int g = 1;
      stmp  = s;
      ++stmp;
      // look ahead to count
      while (stmp != s_end && std::abs((*stmp)->energy - (*s)->energy) < energy_tol)
      {
        g++;
        ++stmp;
      }
      (*s)->degeneracy = g;
      //(*s)->degeneracy_index = g-1;
      // run over degenerate states to assign
      for (int n = 0; n < g; ++n)
      {
        (*s)->degeneracy = g;
        //(*s)->degeneracy_index = g-1-n;
        ++s;
      }
    }
  }
}

determine_order()

void determine_order ( RealType  tol )

private

determine the ordering of the states, if any

Definition at line 195 of file SPOSetInfo.cpp.

References qmcplusplus::spoinfo::energy_and_index_ordered, qmcplusplus::spoinfo::energy_ordered, qmcplusplus::spoinfo::index_order(), qmcplusplus::spoinfo::index_ordered, qmcplusplus::Units::time::s, and qmcplusplus::spoinfo::unordered.

{
  bool index_ord  = false;
  bool energy_ord = false;
  states_t::iterator s_prev, s;
  s = states.begin();
  for (int i = 1; i < size(); ++i)
  {
    s_prev = s;
    ++s;
    index_ord &= index_order(*s_prev, *s);
  }
  if (has_energies())
  {
    energy_tol = tol;
    EnergyOrder energy_order(energy_tol);
    s = states.begin();
    for (int i = 1; i < size(); ++i)
    {
      s_prev = s;
      ++s;
      energy_ord &= energy_order(*s_prev, *s);
    }
  }
  if (index_ord && energy_ord)
    order = energy_and_index_ordered;
  else if (index_ord)
    order = spoinfo::index_ordered;
  else if (energy_ord)
    order = spoinfo::energy_ordered;
  else
    order = spoinfo::unordered;
  count_degeneracies();
}

energy_ordered()

bool energy_ordered

(

)

const

Definition at line 115 of file SPOSetInfo.cpp.

References qmcplusplus::spoinfo::energy_and_index_ordered, and qmcplusplus::spoinfo::energy_ordered.

Referenced by SPOSetInputInfo::occupy_energies().

{
  return order == spoinfo::energy_ordered || order == energy_and_index_ordered;
}

energy_sort()

void energy_sort ( RealType  tol )

private

sort states by energy

Definition at line 155 of file SPOSetInfo.cpp.

References APP_ABORT, and qmcplusplus::spoinfo::energy_ordered.

{
  if (!has_energies())
    APP_ABORT("SHOSetInfo::energy_sort  not all states have an energy assigned");
  energy_tol = tol;
  EnergyOrder energy_order(energy_tol);
  sort(states.begin(), states.end(), energy_order);
  order = spoinfo::energy_ordered;
  count_degeneracies();
}

energy_tolerance()

RealType energy_tolerance

(

)

const

Definition at line 105 of file SPOSetInfo.cpp.

{ return energy_tol; }

finish() [1/3]

void finish	(	orderings	ord = spoinfo::no_order,
		RealType	tol = 1e-6
	)

renders collection immutable, must be called at end of initialization

Definition at line 51 of file SPOSetInfo.cpp.

References APP_ABORT, qmcplusplus::spoinfo::energy_ordered, qmcplusplus::spoinfo::index_ordered, omptarget::min(), and qmcplusplus::Units::time::s.

Referenced by SPOSetInfo::finish().

{
  if (!complete())
  {
    index_min            = std::numeric_limits<int>::max();
    index_max            = std::numeric_limits<int>::min();
    indices_present      = true;
    energies_present     = true;
    states_t::iterator i = states.begin(), i_end = states.end();
    for (; i != i_end; ++i)
    {
      SPOInfo& s = **i;
      index_min  = std::min(s.index, index_min);
      index_max  = std::max(s.index, index_max);
      indices_present &= s.has_index();
      energies_present &= s.has_energy();
    }
    if (!has_indices())
      APP_ABORT(
          "SPOSetInfo::finish\n  indices have not been assigned to states as required\n  this is a developer error");
    if (ord == spoinfo::index_ordered)
      index_sort();
    else if (ord == spoinfo::energy_ordered)
      energy_sort(tol);
    else
      determine_order(tol);
    is_complete = true;
  }
}

finish() [2/3]

void finish ( std::vector< SPOI *> &  state_vector, orderings  ord = spoinfo::no_order, RealType  tol = 1e-6  )

inline

Definition at line 71 of file SPOSetInfo.h.

References SPOSetInfo::add(), and SPOSetInfo::finish().

  {
    for (int i = 0; i < state_vector.size(); ++i)
      add(state_vector[i]);
    finish(ord, tol);
  }

finish() [3/3]

void finish ( std::vector< int > &  subset, std::vector< SPOI *> &  state_vector, orderings  ord = spoinfo::no_order, RealType  tol = 1e-6  )

inline

Definition at line 79 of file SPOSetInfo.h.

References SPOSetInfo::add(), and SPOSetInfo::finish().

  {
    for (int i = 0; i < subset.size(); ++i)
      add(state_vector[subset[i]]);
    finish(ord, tol);
  }

has_energies()

bool has_energies

(

)

const

Definition at line 89 of file SPOSetInfo.cpp.

Referenced by SPOSetInputInfo::get_indices().

{ return energies_present; }

has_indices()

bool has_indices

(

)

const

Definition at line 87 of file SPOSetInfo.cpp.

Referenced by SPOSetInputInfo::get_indices().

{ return indices_present; }

index_ordered()

bool index_ordered

(

)

const

Definition at line 113 of file SPOSetInfo.cpp.

References qmcplusplus::spoinfo::energy_and_index_ordered, and qmcplusplus::spoinfo::index_ordered.

{ return order == spoinfo::index_ordered || order == energy_and_index_ordered; }

index_sort()

void index_sort ( )

private

sort states by index

Definition at line 149 of file SPOSetInfo.cpp.

References qmcplusplus::spoinfo::index_order(), and qmcplusplus::spoinfo::index_ordered.

{
  sort(states.begin(), states.end(), index_order);
  order = spoinfo::index_ordered;
}

max_index()

int max_index

(

)

const

Definition at line 103 of file SPOSetInfo.cpp.

{ return index_max; }

min_index()

int min_index

(

)

const

Definition at line 101 of file SPOSetInfo.cpp.

{ return index_min; }

modify()

void modify ( )

private

render collection mutable

Definition at line 230 of file SPOSetInfo.cpp.

References qmcplusplus::no_energy_tol, qmcplusplus::no_index, and qmcplusplus::spoinfo::no_order.

{
  is_complete      = false;
  order            = no_order;
  indices_present  = false;
  energies_present = false;
  energy_tol       = no_energy_tol;
  index_min        = no_index;
  index_max        = no_index;
}

operator[]() [1/2]

const SPOInfo * operator[]

(

int

s

)

const

Definition at line 95 of file SPOSetInfo.cpp.

References qmcplusplus::Units::time::s.

{ return states[s]; }

operator[]() [2/2]

const SPOInfo * operator[]

(

int

s

)

Definition at line 97 of file SPOSetInfo.cpp.

References qmcplusplus::Units::time::s.

{ return states[s]; }

partial()

bool partial

(

)

const

Definition at line 85 of file SPOSetInfo.cpp.

Referenced by SPOSetInputInfo::get_indices().

{ return size() > 0 && !complete(); }

report()

void report

(

const std::string &

pad = ""

)

Definition at line 122 of file SPOSetInfo.cpp.

References qmcplusplus::app_log(), qmcplusplus::spoinfo::energy_ordered, qmcplusplus::Units::time::ns, and qmcplusplus::Units::time::s.

{
  app_log() << pad << "complete           = " << complete() << std::endl;
  if (complete())
  {
    app_log() << pad << "min_index  = " << min_index() << std::endl;
    app_log() << pad << "max_index  = " << max_index() << std::endl;
    app_log() << pad << "contiguous         = " << contiguous() << std::endl;
    app_log() << pad << "has_energies       = " << has_energies() << std::endl;
    app_log() << pad << "energy_ordered     = " << energy_ordered() << std::endl;
    if (energy_ordered())
      app_log() << pad << "energy_tolerance   = " << energy_tolerance() << std::endl;
    app_log() << pad << "# of states        = " << size() << std::endl;
    app_log() << pad << "state information:" << std::endl;
    states_t::iterator s = states.begin(), s_end = states.end();
    std::string pad2 = pad + "    ";
    int ns           = 0;
    for (; s != s_end; ++s, ++ns)
    {
      app_log() << pad << "  state " << ns << std::endl;
      (*s)->report(pad2);
    }
  }
  app_log().flush();
}

size()

int size

(

void

)

const

Definition at line 93 of file SPOSetInfo.cpp.

Referenced by SPOSetInputInfo::get_indices(), SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::occupy_energies(), and SPOSetInputInfo::occupy_energy_range().

{ return states.size(); }

unordered()

bool unordered

(

)

const

Definition at line 111 of file SPOSetInfo.cpp.

References qmcplusplus::spoinfo::unordered.

{ return order == spoinfo::unordered; }

Friends And Related Function Documentation

SPOSetBuilder

friend class SPOSetBuilder

friend

Definition at line 132 of file SPOSetInfo.h.

Member Data Documentation

energies_present

bool energies_present

private

whether all states have an energy assigned

Definition at line 97 of file SPOSetInfo.h.

energy_tol

RealType energy_tol

private

tolerance used to sort energies

Definition at line 103 of file SPOSetInfo.h.

index_max

int index_max

private

maximum orbital index in the set (w.r.t the full set)

Definition at line 109 of file SPOSetInfo.h.

index_min

int index_min

private

minimum orbital index in the set (w.r.t the full set)

Definition at line 106 of file SPOSetInfo.h.

indices_present

bool indices_present

private

whether all states have an index assigned

Definition at line 94 of file SPOSetInfo.h.

is_complete

bool is_complete

private

whether initialization is complete and SPOSetInfo is ready for use

Definition at line 91 of file SPOSetInfo.h.

order

orderings order

private

enum for how states are ordered

Definition at line 100 of file SPOSetInfo.h.

states

std::vector<SPOInfo*> states

private

collection of SPOInfo

Definition at line 112 of file SPOSetInfo.h.

Referenced by SPOSetInfo::add().

---

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

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