SPOSetInputInfo Struct Reference

class to read state range information from sposet input More...

Collaboration diagram for SPOSetInputInfo:

Public Types
using	RealType = QMCTraits::RealType
using	indices_t = std::vector< int >
using	energies_t = std::vector< RealType >

Public Member Functions
	SPOSetInputInfo (xmlNodePtr cur)
	SPOSetInputInfo ()
	~SPOSetInputInfo ()
void	reset ()
void	put (xmlNodePtr cur)
void	report (const std::string &pad="")
int	min_index ()
int	max_index ()
RealType	min_energy ()
RealType	max_energy ()
indices_t &	get_indices (const std::vector< std::unique_ptr< SPOSetInfo >> &states_vec)
indices_t &	get_indices (xmlNodePtr cur, const std::vector< std::unique_ptr< SPOSetInfo >> &states_vec)

Public Attributes
int	group
int	size
int	index_min
int	index_max
std::string	occ
indices_t	indices
RealType	ecut
RealType	energy_min
RealType	energy_max
energies_t	energies
RealType	matching_tol
bool	has_size
bool	has_index_range
bool	has_occ
bool	has_ecut
bool	has_energy_range
bool	has_indices
bool	has_energies
bool	has_index_info
bool	has_energy_info
bool	legacy_request
int	lowest_index
int	highest_index
RealType	lowest_energy
RealType	highest_energy
bool	all_indices_computed
std::vector< bool >	occupations
indices_t	all_indices

Private Member Functions
void	find_index_extrema ()
void	find_energy_extrema ()
void	occupy_size ()
void	occupy_index_range ()
void	occupy_occ ()
void	occupy_indices ()
void	occupy_ecut (const SPOSetInfo &states)
void	occupy_energy_range (const SPOSetInfo &states)
void	occupy_energies (const SPOSetInfo &states)
void	occupy (const std::string &loc, const indices_t &ind)

Detailed Description

class to read state range information from sposet input

typically just a temporary object to read and get info from xml

Definition at line 27 of file SPOSetInputInfo.h.

Member Typedef Documentation

energies_t

using energies_t = std::vector<RealType>

Definition at line 31 of file SPOSetInputInfo.h.

indices_t

using indices_t = std::vector<int>

Definition at line 30 of file SPOSetInputInfo.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 29 of file SPOSetInputInfo.h.

Constructor & Destructor Documentation

SPOSetInputInfo() [1/2]

SPOSetInputInfo ( xmlNodePtr  cur )

inline

Definition at line 67 of file SPOSetInputInfo.h.

References SPOSetInputInfo::put().

{ put(cur); }

SPOSetInputInfo() [2/2]

SPOSetInputInfo ( )

inline

Definition at line 69 of file SPOSetInputInfo.h.

References SPOSetInputInfo::reset().

{ reset(); }

~SPOSetInputInfo()

~SPOSetInputInfo ( )

inline

Definition at line 71 of file SPOSetInputInfo.h.

{}

Member Function Documentation

find_energy_extrema()

void find_energy_extrema ( )

private

Definition at line 199 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::ecut, SPOSetInputInfo::energies, SPOSetInputInfo::energy_max, SPOSetInputInfo::energy_min, SPOSetInputInfo::has_ecut, SPOSetInputInfo::has_energies, SPOSetInputInfo::has_energy_info, SPOSetInputInfo::has_energy_range, SPOSetInputInfo::highest_energy, SPOSetInputInfo::lowest_energy, omptarget::min(), and qmcplusplus::rnone.

Referenced by SPOSetInputInfo::put().

{
  if (has_energy_info)
  {
    lowest_energy  = rnone;
    highest_energy = -rnone;
    if (has_ecut)
    {
      lowest_energy  = std::min(lowest_energy, -rnone);
      highest_energy = std::max(highest_energy, ecut);
    }
    if (has_energy_range)
    {
      lowest_energy  = std::min(lowest_energy, energy_min);
      highest_energy = std::max(highest_energy, energy_max);
    }
    if (has_energies)
      for (int i = 0; i < energies.size(); ++i)
      {
        RealType en    = energies[i];
        lowest_energy  = std::min(lowest_energy, en);
        highest_energy = std::max(highest_energy, en);
      }
  }
}

find_index_extrema()

void find_index_extrema ( )

private

Definition at line 156 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::has_index_info, SPOSetInputInfo::has_index_range, SPOSetInputInfo::has_indices, SPOSetInputInfo::has_occ, SPOSetInputInfo::has_size, SPOSetInputInfo::highest_index, SPOSetInputInfo::index_max, SPOSetInputInfo::index_min, SPOSetInputInfo::indices, SPOSetInputInfo::lowest_index, omptarget::min(), SPOSetInputInfo::occ, and SPOSetInputInfo::size.

Referenced by SPOSetInputInfo::put().

{
  if (has_index_info)
  {
    lowest_index  = std::numeric_limits<int>::max();
    highest_index = std::numeric_limits<int>::min();
    if (has_size)
    {
      lowest_index  = std::min(lowest_index, 0);
      highest_index = std::max(highest_index, size - 1);
    }
    if (has_index_range)
    {
      lowest_index  = std::min(lowest_index, index_min);
      highest_index = std::max(highest_index, index_max);
    }
    if (has_occ)
    {
      int imin = -1;
      int imax = -1;
      for (int i = 0; i < occ.size(); ++i)
        if (occ[i] == '1')
        {
          if (imin == -1)
            imin = i;
          imax = i;
        }
      if (imin != -1)
        lowest_index = std::min(lowest_index, imin);
      if (imax != -1)
        highest_index = std::max(highest_index, imax);
    }
    if (has_indices)
      for (int i = 0; i < indices.size(); ++i)
      {
        int ind       = indices[i];
        lowest_index  = std::min(lowest_index, ind);
        highest_index = std::max(highest_index, ind);
      }
  }
}

get_indices() [1/2]

SPOSetInputInfo::indices_t & get_indices

(

const std::vector< std::unique_ptr< SPOSetInfo >> &

states_vec

)

Definition at line 264 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::all_indices, SPOSetInputInfo::all_indices_computed, APP_ABORT, SPOSetInputInfo::group, SPOSetInfo::has_energies(), SPOSetInputInfo::has_energy_info, SPOSetInfo::has_indices(), SPOSetInputInfo::occupations, SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::occupy_energy_range(), SPOSetInputInfo::occupy_index_range(), SPOSetInputInfo::occupy_indices(), SPOSetInputInfo::occupy_occ(), SPOSetInputInfo::occupy_size(), SPOSetInfo::partial(), and SPOSetInfo::size().

Referenced by SPOSetInputInfo::get_indices().

{
  if (!all_indices_computed)
  {
    all_indices.clear();

    if (group >= states_vec.size())
      APP_ABORT("SPOSetInputInfo::get_indices  orbital group index is out of range");

    const SPOSetInfo& states = *states_vec[group];

    // ensure that state info has been properly intialized
    bool energy_incomplete = states.partial() || !states.has_indices() || !states.has_energies();
    if (has_energy_info && energy_incomplete)
      APP_ABORT("SPOSetInputInfo::get_indices\n  energies requested for sposet\n  but state info is incomplete");

    occupations.clear();

    occupy_size();
    occupy_index_range();
    occupy_occ();
    occupy_indices();
    occupy_ecut(states);
    occupy_energy_range(states);
    occupy_energies(states);

    sort(all_indices.begin(), all_indices.end());

    if (all_indices[all_indices.size() - 1] >= states.size())
      APP_ABORT("SPOSetInputInfo::get_indices  requested state indices outside the range of states");

    if (all_indices.size() == 0)
      APP_ABORT("SPOSetInputInfo::get_indices  no states matched request");

    all_indices_computed = true;
  }

  return all_indices;
}

get_indices() [2/2]

indices_t& get_indices ( xmlNodePtr  cur, const std::vector< std::unique_ptr< SPOSetInfo >> &  states_vec  )

inline

Definition at line 89 of file SPOSetInputInfo.h.

References SPOSetInputInfo::get_indices(), and SPOSetInputInfo::put().

  {
    put(cur);
    return get_indices(states_vec);
  }

max_energy()

RealType max_energy ( )

inline

Definition at line 85 of file SPOSetInputInfo.h.

References SPOSetInputInfo::highest_energy.

{ return highest_energy; }

max_index()

int max_index ( )

inline

Definition at line 81 of file SPOSetInputInfo.h.

References SPOSetInputInfo::highest_index.

Referenced by BsplineReader::create_spline_set(), and EinsplineSetBuilder::createSPOSet().

{ return highest_index; }

min_energy()

RealType min_energy ( )

inline

Definition at line 83 of file SPOSetInputInfo.h.

References SPOSetInputInfo::lowest_energy.

{ return lowest_energy; }

min_index()

int min_index ( )

inline

Definition at line 79 of file SPOSetInputInfo.h.

References SPOSetInputInfo::lowest_index.

Referenced by BsplineReader::create_spline_set().

{ return lowest_index; }

occupy()

void occupy ( const std::string &  loc, const indices_t &  ind  )

private

Definition at line 410 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::all_indices, APP_ABORT, omptarget::min(), and SPOSetInputInfo::occupations.

Referenced by SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::occupy_energy_range(), SPOSetInputInfo::occupy_index_range(), SPOSetInputInfo::occupy_indices(), SPOSetInputInfo::occupy_occ(), and SPOSetInputInfo::occupy_size().

{
  int imin = std::numeric_limits<int>::max();
  int imax = std::numeric_limits<int>::min();
  for (int i = 0; i < ind.size(); ++i)
  {
    int ival = ind[i];
    imin     = std::min(imin, ival);
    imax     = std::max(imax, ival);
  }
  if (imin < 0)
    APP_ABORT("SPOSetInputInfo::occupy(" + loc + ")\n  indices are negative");
  for (int i = 0; i < ind.size(); ++i)
  {
    int iocc = ind[i];
    if (iocc >= occupations.size())
    {
      int old_size = occupations.size();
      occupations.resize(iocc + 1);
      for (int j = old_size; j < occupations.size(); ++j)
        occupations[j] = false;
    }
    if (occupations[iocc])
      APP_ABORT("SPOSetInputInfo::occupy(" + loc + ")\n  sposet request has overlapping index ranges");
    all_indices.push_back(iocc);
    occupations[iocc] = true;
  }
}

occupy_ecut()

void occupy_ecut ( const SPOSetInfo &  states )

private

Definition at line 345 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::ecut, SPOInfo::energy, SPOSetInputInfo::has_ecut, SPOInfo::index, SPOSetInputInfo::occupy(), and SPOSetInfo::size().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_ecut)
  {
    indices_t ind;
    for (int i = 0; i < states.size(); ++i)
    {
      const SPOInfo& state = *states[i];
      if (state.energy < ecut)
        ind.push_back(state.index);
    }
    occupy("ecut", ind);
  }
}

occupy_energies()

void occupy_energies ( const SPOSetInfo &  states )

private

Definition at line 375 of file SPOSetInputInfo.cpp.

References qmcplusplus::abs(), APP_ABORT, qmcplusplus::Units::charge::e, SPOSetInputInfo::energies, SPOInfo::energy, SPOSetInfo::energy_ordered(), SPOSetInputInfo::has_energies, SPOInfo::index, SPOSetInputInfo::matching_tol, qmcplusplus::n, SPOSetInputInfo::occupy(), and SPOSetInfo::size().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_energies)
  {
    if (!states.energy_ordered())
      APP_ABORT(
          "SPOSetInputInfo::load_indices(energies)\n  states are not energy ordered\n  this is a developer error");
    indices_t ind;
    int i = 0;
    for (int n = 0; n < energies.size(); ++n)
    {
      RealType e = energies[n];
      bool found = false;
      while (i < states.size())
      {
        const SPOInfo& state = *states[i];
        while (std::abs(e - state.energy) < matching_tol)
        {
          ind.push_back(state.index);
          i++;
          found = true;
        }
        if (found)
          break;
        else
          i++;
      }
      if (!found)
        APP_ABORT("SPOSetInputInfo::load_indices(energies)\n  energy eigenvalue not found");
    }
    occupy("energies", ind);
  }
}

occupy_energy_range()

void occupy_energy_range ( const SPOSetInfo &  states )

private

Definition at line 360 of file SPOSetInputInfo.cpp.

References SPOInfo::energy, SPOSetInputInfo::energy_max, SPOSetInputInfo::energy_min, SPOSetInputInfo::has_energy_range, SPOInfo::index, SPOSetInputInfo::occupy(), and SPOSetInfo::size().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_energy_range)
  {
    indices_t ind;
    for (int i = 0; i < states.size(); ++i)
    {
      const SPOInfo& state = *states[i];
      if (state.energy < energy_max && state.energy >= energy_min)
        ind.push_back(state.index);
    }
    occupy("energy_range", ind);
  }
}

occupy_index_range()

void occupy_index_range ( )

private

Definition at line 316 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::has_index_range, SPOSetInputInfo::index_max, SPOSetInputInfo::index_min, and SPOSetInputInfo::occupy().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_index_range)
  {
    indices_t ind;
    for (int i = index_min; i < index_max; ++i)
      ind.push_back(i);
    occupy("index_range", ind);
  }
}

occupy_indices()

void occupy_indices ( )

private

Definition at line 327 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::has_indices, SPOSetInputInfo::indices, and SPOSetInputInfo::occupy().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_indices)
    occupy("indices", indices);
}

occupy_occ()

void occupy_occ ( )

private

Definition at line 333 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::has_occ, SPOSetInputInfo::occ, and SPOSetInputInfo::occupy().

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_occ)
  {
    indices_t ind;
    for (int i = 0; i < occ.size(); ++i)
      if (occ[i] == '1')
        ind.push_back(i);
    occupy("occ", ind);
  }
}

occupy_size()

void occupy_size ( )

private

Definition at line 305 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::has_size, SPOSetInputInfo::occupy(), and SPOSetInputInfo::size.

Referenced by SPOSetInputInfo::get_indices().

{
  if (has_size)
  {
    indices_t ind;
    for (int i = 0; i < size; ++i)
      ind.push_back(i);
    occupy("size", ind);
  }
}

put()

void put

(

xmlNodePtr

cur

)

Definition at line 61 of file SPOSetInputInfo.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, qmcplusplus::convert(), qmcplusplus::Units::convert_array(), qmcplusplus::Units::charge::e, SPOSetInputInfo::ecut, SPOSetInputInfo::energies, SPOSetInputInfo::energy_max, SPOSetInputInfo::energy_min, qmcplusplus::Units::energy_unit(), SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::group, qmcplusplus::Units::energy::Ha, SPOSetInputInfo::has_ecut, SPOSetInputInfo::has_energies, SPOSetInputInfo::has_energy_info, SPOSetInputInfo::has_energy_range, SPOSetInputInfo::has_index_info, SPOSetInputInfo::has_index_range, SPOSetInputInfo::has_indices, SPOSetInputInfo::has_occ, SPOSetInputInfo::has_size, SPOSetInputInfo::index_max, SPOSetInputInfo::index_min, SPOSetInputInfo::indices, qmcplusplus::inone, SPOSetInputInfo::legacy_request, SPOSetInputInfo::matching_tol, SPOSetInputInfo::occ, OhmmsAttributeSet::put(), putContent(), SPOSetInputInfo::report(), SPOSetInputInfo::reset(), qmcplusplus::rnone, SPOSetInputInfo::size, and qmcplusplus::snone.

Referenced by SPOSetInputInfo::get_indices(), and SPOSetInputInfo::SPOSetInputInfo().

{
  using namespace Units;

  reset();

  indices.clear();
  energies.clear();

  std::string units_in = snone;

  OhmmsAttributeSet attrib;
  attrib.add(group, "group");
  attrib.add(size, "size");
  attrib.add(index_min, "index_min");
  attrib.add(index_max, "index_max");
  attrib.add(occ, "occ");
  attrib.add(ecut, "ecut");
  attrib.add(energy_min, "energy_min");
  attrib.add(energy_max, "energy_max");
  attrib.add(units_in, "units");
  attrib.put(cur);

  has_size         = size != inone;
  has_index_range  = index_min != inone && index_max != inone;
  has_occ          = occ != snone;
  has_ecut         = ecut != rnone;
  has_energy_range = energy_min != rnone && energy_max != rnone;
  has_indices      = false;
  has_energies     = false;

  if (group < 0)
    APP_ABORT("SPOSetInputInfo::put  group must be positive");

  if (has_ecut || has_energy_range)
  {
    report();
    if (units_in == snone)
      APP_ABORT("SPOSetInputInfo::put  ecut or energy range present, but units have not been provided");
    units eunits = energy_unit(units_in);
    if (has_ecut)
      ecut = convert(ecut, eunits, Ha);
    else if (has_energy_range)
    {
      energy_min = convert(energy_min, eunits, Ha);
      energy_max = convert(energy_max, eunits, Ha);
    }
  }

  xmlNodePtr element = cur->xmlChildrenNode;
  while (element != NULL)
  {
    std::string ename((const char*)element->name);
    if (ename == "indices")
    {
      has_indices = true;
      putContent(indices, element);
    }
    else if (ename == "energies")
    {
      has_energies = true;
      units_in     = snone;
      OhmmsAttributeSet attrib;
      attrib.add(matching_tol, "matching_tol");
      attrib.add(units_in, "units");
      attrib.put(element);
      putContent(energies, element);
      if (units_in == snone)
        APP_ABORT("SPOSetInputInfo::put  energies present, but units have not been provided");
      units eunits = energy_unit(units_in);
      if (matching_tol == rnone)
        matching_tol = 1e-6;
      else
        matching_tol = convert(matching_tol, eunits, Ha);

      //convert_array(energies,eunits,Ha);
      std::vector<double> entmp;
      convert_array(entmp, eunits, Ha);

      sort(energies.begin(), energies.end());
    }
    element = element->next;
  }

  has_index_info  = has_size || has_index_range || has_occ || has_indices;
  has_energy_info = has_ecut || has_energy_range || has_energies;

  legacy_request = !(has_index_info && !has_size) && !has_energy_info;

  find_index_extrema();

  find_energy_extrema();
}

report()

void report

(

const std::string &

pad = ""

)

Definition at line 226 of file SPOSetInputInfo.cpp.

References qmcplusplus::app_log(), SPOSetInputInfo::ecut, SPOSetInputInfo::energies, SPOSetInputInfo::energy_max, SPOSetInputInfo::energy_min, SPOSetInputInfo::group, SPOSetInputInfo::has_ecut, SPOSetInputInfo::has_energies, SPOSetInputInfo::has_energy_range, SPOSetInputInfo::has_index_range, SPOSetInputInfo::has_indices, SPOSetInputInfo::has_occ, SPOSetInputInfo::has_size, SPOSetInputInfo::highest_energy, SPOSetInputInfo::highest_index, SPOSetInputInfo::index_max, SPOSetInputInfo::index_min, SPOSetInputInfo::indices, SPOSetInputInfo::lowest_energy, SPOSetInputInfo::lowest_index, SPOSetInputInfo::matching_tol, SPOSetInputInfo::occ, and SPOSetInputInfo::size.

Referenced by SPOSetInputInfo::put().

{
  app_log() << pad << "SPOSetInput report" << std::endl;
  app_log() << pad << "  has_size         = " << has_size << std::endl;
  app_log() << pad << "  has_index_range  = " << has_index_range << std::endl;
  app_log() << pad << "  has_occ          = " << has_occ << std::endl;
  app_log() << pad << "  has_ecut         = " << has_ecut << std::endl;
  app_log() << pad << "  has_energy_range = " << has_energy_range << std::endl;
  app_log() << pad << "  has_indices      = " << has_indices << std::endl;
  app_log() << pad << "  has_energies     = " << has_energies << std::endl;
  app_log() << pad << "  group            = " << group << std::endl;
  app_log() << pad << "  size             = " << size << std::endl;
  app_log() << pad << "  index_min        = " << index_min << std::endl;
  app_log() << pad << "  index_max        = " << index_max << std::endl;
  app_log() << pad << "  occ              = " << occ << std::endl;
  app_log() << pad << "  ecut             = " << ecut << std::endl;
  app_log() << pad << "  energy_min       = " << energy_min << std::endl;
  app_log() << pad << "  energy_max       = " << energy_max << std::endl;
  app_log() << pad << "  # of indices     = " << indices.size() << std::endl;
  app_log() << pad << "  indices          = \n    ";
  for (int i = 0; i < indices.size(); ++i)
    app_log() << indices[i] << " ";
  app_log() << std::endl;
  app_log() << pad << "  # of energies    = " << energies.size() << std::endl;
  app_log() << pad << "  energies         = \n    ";
  for (int i = 0; i < energies.size(); ++i)
    app_log() << energies[i] << " ";
  app_log() << std::endl;
  app_log() << pad << "  matching_tol     = " << matching_tol << std::endl;
  app_log() << pad << "  lowest_index     = " << lowest_index << std::endl;
  app_log() << pad << "  highest_index    = " << highest_index << std::endl;
  app_log() << pad << "  lowest_energy    = " << lowest_energy << std::endl;
  app_log() << pad << "  highest_energy   = " << highest_energy << std::endl;
  app_log() << pad << "end SPOSetInput report" << std::endl;
  app_log().flush();
}

reset()

void reset

(

)

Definition at line 28 of file SPOSetInputInfo.cpp.

References SPOSetInputInfo::all_indices_computed, SPOSetInputInfo::ecut, SPOSetInputInfo::energy_max, SPOSetInputInfo::energy_min, SPOSetInputInfo::group, SPOSetInputInfo::has_ecut, SPOSetInputInfo::has_energies, SPOSetInputInfo::has_energy_info, SPOSetInputInfo::has_energy_range, SPOSetInputInfo::has_index_info, SPOSetInputInfo::has_index_range, SPOSetInputInfo::has_indices, SPOSetInputInfo::has_occ, SPOSetInputInfo::has_size, SPOSetInputInfo::highest_energy, SPOSetInputInfo::highest_index, SPOSetInputInfo::index_max, SPOSetInputInfo::index_min, qmcplusplus::inone, SPOSetInputInfo::legacy_request, SPOSetInputInfo::lowest_energy, SPOSetInputInfo::lowest_index, SPOSetInputInfo::matching_tol, SPOSetInputInfo::occ, qmcplusplus::rnone, SPOSetInputInfo::size, and qmcplusplus::snone.

Referenced by SPOSetInputInfo::put(), and SPOSetInputInfo::SPOSetInputInfo().

{
  group        = 0;
  size         = inone;
  index_min    = inone;
  index_max    = inone;
  occ          = snone;
  ecut         = rnone;
  energy_min   = rnone;
  energy_max   = rnone;
  matching_tol = rnone;

  lowest_index   = inone;
  highest_index  = inone;
  lowest_energy  = rnone;
  highest_energy = rnone;

  has_size         = false;
  has_index_range  = false;
  has_occ          = false;
  has_ecut         = false;
  has_energy_range = false;
  has_indices      = false;
  has_energies     = false;
  has_index_info   = false;
  has_energy_info  = false;

  legacy_request = false;

  all_indices_computed = false;
}

Member Data Documentation

all_indices

indices_t all_indices

Definition at line 65 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::get_indices(), and SPOSetInputInfo::occupy().

all_indices_computed

bool all_indices_computed

Definition at line 63 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::get_indices(), and SPOSetInputInfo::reset().

ecut

RealType ecut

Definition at line 39 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

energies

energies_t energies

Definition at line 42 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::put(), and SPOSetInputInfo::report().

energy_max

RealType energy_max

Definition at line 41 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_energy_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

energy_min

RealType energy_min

Definition at line 40 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_energy_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

group

int group

Definition at line 33 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::get_indices(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_ecut

bool has_ecut

Definition at line 48 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_ecut(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_energies

bool has_energies

Definition at line 51 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_energy_info

bool has_energy_info

Definition at line 54 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::get_indices(), SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

has_energy_range

bool has_energy_range

Definition at line 49 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::occupy_energy_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_index_info

bool has_index_info

Definition at line 53 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

has_index_range

bool has_index_range

Definition at line 46 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_index_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_indices

bool has_indices

Definition at line 50 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_indices(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_occ

bool has_occ

Definition at line 47 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_occ(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

has_size

bool has_size

Definition at line 45 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_size(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

highest_energy

RealType highest_energy

Definition at line 61 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::max_energy(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

highest_index

int highest_index

Definition at line 59 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::max_index(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

index_max

int index_max

Definition at line 36 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_index_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

index_min

int index_min

Definition at line 35 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_index_range(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

indices

indices_t indices

Definition at line 38 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_indices(), SPOSetInputInfo::put(), and SPOSetInputInfo::report().

legacy_request

bool legacy_request

Definition at line 56 of file SPOSetInputInfo.h.

Referenced by SPOSetBuilder::createSPOSet(), SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

lowest_energy

RealType lowest_energy

Definition at line 60 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::min_energy(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

lowest_index

int lowest_index

Definition at line 58 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::min_index(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

matching_tol

RealType matching_tol

Definition at line 43 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::occupy_energies(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

occ

std::string occ

Definition at line 37 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_occ(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

occupations

std::vector<bool> occupations

Definition at line 64 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::get_indices(), and SPOSetInputInfo::occupy().

size

int size

Definition at line 34 of file SPOSetInputInfo.h.

Referenced by SPOSetInputInfo::find_index_extrema(), SPOSetInputInfo::occupy_size(), SPOSetInputInfo::put(), SPOSetInputInfo::report(), and SPOSetInputInfo::reset().

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