VariableSet Struct Reference

class to handle a set of variables that can be modified during optimizations More...

Collaboration diagram for VariableSet:

Public Types
using	real_type = qmcplusplus::QMCTraits::RealType
using	pair_type = std::pair< std::string, real_type >
using	index_pair_type = std::pair< std::string, int >
using	iterator = std::vector< pair_type >::iterator
using	const_iterator = std::vector< pair_type >::const_iterator
using	size_type = std::vector< pair_type >::size_type

Public Member Functions
	VariableSet ()
	default constructor More...
virtual	~VariableSet ()=default
	viturval destructor for safety More...
bool	is_optimizable () const
	if any of Index value is not zero, return true More...
int	size_of_active () const
	return the number of active variables More...
const_iterator	begin () const
	return the first const_iterator More...
const_iterator	end () const
	return the last const_iterator More...
iterator	begin ()
	return the first iterator More...
iterator	end ()
	return the last iterator More...
size_type	size () const
	return the size More...
int	where (int i) const
	return the locator of the i-th Index More...
iterator	find (const std::string &vname)
	return the iterator of a named parameter More...
int	getIndex (const std::string &vname) const
	return the Index vaule for the named parameter More...
int	getLoc (const std::string &vname) const
void	insert (const std::string &vname, real_type v, bool enable=true, int type=OTHER_P)
void	setParameterType (int type)
void	getParameterTypeList (std::vector< int > &types) const
real_type &	operator[] (const std::string &vname)
	equivalent to std::map<std::string,T>[string] operator More...
const std::string &	name (int i) const
	return the name of i-th variable More...
real_type	operator[] (int i) const
	return the i-th value More...
real_type &	operator[] (int i)
	assign the i-th value More...
int	getType (int i) const
	get the i-th parameter's type More...
bool	recompute (int i) const
int &	recompute (int i)
void	setComputed ()
void	setRecompute ()
void	clear ()
	clear the variable set More...
void	insertFrom (const VariableSet &input)
	insert a VariableSet to the list More...
void	insertFromSum (const VariableSet &input_1, const VariableSet &input_2)
	sum together the values of the optimizable parameter values in two VariableSet objects, and set this object's values to equal them. More...
void	insertFromDiff (const VariableSet &input_1, const VariableSet &input_2)
	take the difference (input_1-input_2) of values of the optimizable parameter values in two VariableSet objects, and set this object's values to equal them. More...
template<typename ForwardIterator >
void	activate (ForwardIterator first, ForwardIterator last, bool reindex)
	activate variables for optimization More...
template<typename ForwardIterator >
void	disable (ForwardIterator first, ForwardIterator last, bool reindex)
	deactivate variables for optimization More...
void	resetIndex ()
	reset Index More...
void	removeInactive ()
	remove inactive variables and trim the internal data More...
void	getIndex (const VariableSet &selected)
	set the index table of this VariableSet More...
void	setIndexDefault ()
	set default Indices, namely all the variables are active More...
void	print (std::ostream &os, int leftPadSpaces=0, bool printHeader=false) const
void	writeToHDF (const std::string &filename, qmcplusplus::hdf_archive &hout) const
void	readFromHDF (const std::string &filename, qmcplusplus::hdf_archive &hin)
	Read variational parameters from an HDF file. More...

Public Attributes
int	num_active_vars
	number of active variables More...
std::vector< int >	Index
	store locator of the named variable More...
std::vector< pair_type >	NameAndValue
std::vector< index_pair_type >	ParameterType
std::vector< index_pair_type >	Recompute

Detailed Description

class to handle a set of variables that can be modified during optimizations

A serialized container of named variables.

Definition at line 49 of file VariableSet.h.

Member Typedef Documentation

const_iterator

using const_iterator = std::vector<pair_type>::const_iterator

Definition at line 56 of file VariableSet.h.

index_pair_type

using index_pair_type = std::pair<std::string, int>

Definition at line 54 of file VariableSet.h.

iterator

using iterator = std::vector<pair_type>::iterator

Definition at line 55 of file VariableSet.h.

pair_type

using pair_type = std::pair<std::string, real_type>

Definition at line 53 of file VariableSet.h.

real_type

using real_type = qmcplusplus::QMCTraits::RealType

Definition at line 51 of file VariableSet.h.

size_type

using size_type = std::vector<pair_type>::size_type

Definition at line 57 of file VariableSet.h.

Constructor & Destructor Documentation

VariableSet()

VariableSet ( )

inline

default constructor

Definition at line 71 of file VariableSet.h.

: num_active_vars(0) {}

~VariableSet()

virtual ~VariableSet ( )

virtualdefault

viturval destructor for safety

Member Function Documentation

activate()

void activate ( ForwardIterator  first, ForwardIterator  last, bool  reindex  )

inline

activate variables for optimization

Parameters

first	iterator of the first name
last	iterator of the last name
reindex	if true, Index is updated

The status of a variable that is not included in the [first,last) remains the same.

Definition at line 264 of file VariableSet.h.

References VariableSet::find(), VariableSet::Index, VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::removeInactive(), and VariableSet::resetIndex().

Referenced by QMCCostFunctionBase::put(), and optimize::TEST_CASE().

  {
    while (first != last)
    {
      iterator loc = find(*first++);
      if (loc != NameAndValue.end())
      {
        int i = loc - NameAndValue.begin();
        if (Index[i] < 0)
          Index[i] = num_active_vars++;
      }
    }
    if (reindex)
    {
      removeInactive();
      resetIndex();
    }
  }

begin() [1/2]

const_iterator begin ( ) const

inline

return the first const_iterator

Definition at line 80 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by QMCCostFunctionBase::addCJParams(), QMCCostFunctionBase::addCoefficients(), and QMCCostFunctionBase::printCJParams().

{ return NameAndValue.begin(); }

begin() [2/2]

iterator begin ( )

inline

return the first iterator

Definition at line 84 of file VariableSet.h.

References VariableSet::NameAndValue.

{ return NameAndValue.begin(); }

clear()

void clear

(

)

clear the variable set

Remove all the data.

Definition at line 28 of file VariableSet.cpp.

References VariableSet::Index, VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::ParameterType, and VariableSet::Recompute.

Referenced by RotatedSPOs::buildOptVariables(), SlaterDet::checkOutVariables(), JeeIOrbitalSoA< FT >::checkOutVariables(), J1Spin< FT >::checkOutVariables(), J1OrbitalSoA< FT >::checkOutVariables(), ExampleHeComponent::put(), QMCCostFunctionBase::put(), PadeFunctor< T >::put(), UserFunctor< T >::put(), Pade2ndOrderFunctor< T >::put(), PadeTwo2ndOrderFunctor< T >::put(), FakeOptimizableObject::readVariationalParameters(), WaveFunctionTester::runDerivNLPPTest(), and WaveFunctionTester::runDerivTest().

{
  num_active_vars = 0;
  Index.clear();
  NameAndValue.clear();
  Recompute.clear();
  ParameterType.clear();
}

disable()

void disable ( ForwardIterator  first, ForwardIterator  last, bool  reindex  )

inline

deactivate variables for optimization

Parameters

first	iterator of the first name
last	iterator of the last name
reindex	if true, the variales are removed and Index is updated

Definition at line 289 of file VariableSet.h.

References VariableSet::find(), VariableSet::Index, VariableSet::NameAndValue, VariableSet::removeInactive(), and VariableSet::resetIndex().

Referenced by QMCCostFunctionBase::put().

  {
    while (first != last)
    {
      int loc = find(*first++) - NameAndValue.begin();
      if (loc < NameAndValue.size())
        Index[loc] = -1;
    }
    if (reindex)
    {
      removeInactive();
      resetIndex();
    }
  }

end() [1/2]

const_iterator end ( ) const

inline

return the last const_iterator

Definition at line 82 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by QMCCostFunctionBase::addCJParams(), QMCCostFunctionBase::addCoefficients(), QMCCostFunctionBase::printCJParams(), VariableSet::readFromHDF(), optimize::TEST_CASE(), and QMCCostFunctionBase::updateXmlNodes().

{ return NameAndValue.end(); }

end() [2/2]

iterator end ( )

inline

return the last iterator

Definition at line 86 of file VariableSet.h.

References VariableSet::NameAndValue.

{ return NameAndValue.end(); }

find()

iterator find ( const std::string &  vname )

inline

return the iterator of a named parameter

Parameters

vname

name of a parameter

Returns

the locator of vname

If vname is not found among the Names, return NameAndValue.end() so that ::end() member function can be used to validate the iterator.

Definition at line 98 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by VariableSet::activate(), QMCCostFunctionBase::addCJParams(), VariableSet::disable(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::operator[](), VariableSet::readFromHDF(), optimize::TEST_CASE(), and QMCCostFunctionBase::updateXmlNodes().

  {
    return std::find_if(NameAndValue.begin(), NameAndValue.end(),
                        [&vname](const auto& value) { return value.first == vname; });
  }

getIndex() [1/2]

int getIndex

(

const std::string &

vname

)

const

return the Index vaule for the named parameter

Parameters

vname

name of the variable

If vname is not found in this variables, return -1;

Definition at line 177 of file VariableSet.cpp.

References VariableSet::Index, and VariableSet::NameAndValue.

Referenced by ExampleHeComponent::checkOutVariables(), SlaterDet::checkOutVariables(), CountingJastrow< RegionType >::checkOutVariables(), CountingGaussian::checkOutVariables(), Backflow_ee_kSpace::checkOutVariables(), kSpaceJastrow::checkOutVariables(), RotatedSPOs::checkOutVariables(), PadeFunctor< T >::checkOutVariables(), UserFunctor< T >::checkOutVariables(), JeeIOrbitalSoA< FT >::checkOutVariables(), J1Spin< FT >::checkOutVariables(), J1OrbitalSoA< FT >::checkOutVariables(), Pade2ndOrderFunctor< T >::checkOutVariables(), ShortRangeCuspFunctor< T >::checkOutVariables(), BsplineFunctor< REAL >::checkOutVariables(), PadeTwo2ndOrderFunctor< T >::checkOutVariables(), ScaledPadeFunctor< T >::checkOutVariables(), PolynomialFunctor3D::checkOutVariables(), CountingJastrow< RegionType >::evaluateDerivatives(), OptimizableFunctorBase::getIndex(), VariableSet::getIndex(), QMCCostFunctionBase::put(), CountingJastrow< RegionType >::resetParametersExclusive(), and optimize::TEST_CASE().

{
  int loc = 0;
  while (loc != NameAndValue.size())
  {
    if (NameAndValue[loc].first == vname)
      return Index[loc];
    ++loc;
  }
  return -1;
}

getIndex() [2/2]

void getIndex

(

const VariableSet &

selected

)

set the index table of this VariableSet

Parameters

selected

input variables

This VariableSet is a subset of selected.

Definition at line 166 of file VariableSet.cpp.

References VariableSet::getIndex(), VariableSet::Index, VariableSet::NameAndValue, and VariableSet::num_active_vars.

{
  num_active_vars = 0;
  for (int i = 0; i < NameAndValue.size(); ++i)
  {
    Index[i] = selected.getIndex(NameAndValue[i].first);
    if (Index[i] >= 0)
      num_active_vars++;
  }
}

getLoc()

int getLoc ( const std::string &  vname ) const

inline

Definition at line 121 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by CountingGaussian::resetParameters(), and CountingJastrow< RegionType >::resetParametersExclusive().

  {
    int loc = 0;
    while (loc != NameAndValue.size())
    {
      if (NameAndValue[loc].first == vname)
        return loc;
      ++loc;
    }
    return -1;
  }

getParameterTypeList()

void getParameterTypeList ( std::vector< int > &  types ) const

inline

Definition at line 159 of file VariableSet.h.

References VariableSet::ParameterType.

Referenced by QMCCostFunctionBase::getParameterTypes().

  {
    auto ptit(ParameterType.begin()), ptend(ParameterType.end());
    types.resize(ptend - ptit);
    auto tit(types.begin());
    while (ptit != ptend)
      (*tit++) = (*ptit++).second;
  }

getType()

int getType ( int  i ) const

inline

get the i-th parameter's type

Parameters

i

index

Definition at line 204 of file VariableSet.h.

References VariableSet::ParameterType.

Referenced by QMCCostFunctionBase::getType(), and DescentEngine::setupUpdate().

{ return ParameterType[i].second; }

insert()

void insert ( const std::string &  vname, real_type  v, bool  enable = true, int  type = OTHER_P  )

inline

Definition at line 133 of file VariableSet.h.

References VariableSet::find(), VariableSet::Index, VariableSet::NameAndValue, VariableSet::ParameterType, and VariableSet::Recompute.

Referenced by FakeOptimizableObject::FakeOptimizableObject(), CountingGaussian::initialize(), CountingJastrow< RegionType >::initialize(), BsplineFunctor< REAL >::initialize(), kSpaceJastrow::kSpaceJastrow(), ExampleHeComponent::put(), PadeFunctor< T >::put(), UserFunctor< T >::put(), BsplineFunctor< REAL >::put(), ShortRangeCuspFunctor< T >::put(), Pade2ndOrderFunctor< T >::put(), PadeTwo2ndOrderFunctor< T >::put(), PolynomialFunctor3D::put(), FakeOptimizableObject::readVariationalParameters(), LinearMethodTestSupport::set_samples_and_param(), ShortRangeCuspFunctor< T >::set_variable_from_xml(), optimize::TEST_CASE(), and qmcplusplus::TEST_CASE().

  {
    iterator loc = find(vname);
    int ind_loc  = loc - NameAndValue.begin();
    if (loc == NameAndValue.end()) //  && enable==true)
    {
      Index.push_back(ind_loc);
      NameAndValue.push_back(pair_type(vname, v));
      ParameterType.push_back(index_pair_type(vname, type));
      Recompute.push_back(index_pair_type(vname, 1));
    }
    //disable it if enable == false
    if (!enable)
      Index[ind_loc] = -1;
  }

insertFrom()

void insertFrom

(

const VariableSet &

input

)

insert a VariableSet to the list

Parameters

input

variables

Definition at line 37 of file VariableSet.cpp.

References VariableSet::find(), VariableSet::Index, VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::ParameterType, and VariableSet::Recompute.

Referenced by CountingGaussian::checkInVariables(), Backflow_ee_kSpace::checkInVariables(), FakeOptimizableObject::checkInVariablesExclusive(), ExampleHeComponent::checkInVariablesExclusive(), MultiSlaterDetTableMethod::checkInVariablesExclusive(), kSpaceJastrow::checkInVariablesExclusive(), RotatedSPOs::checkInVariablesExclusive(), PadeFunctor< T >::checkInVariablesExclusive(), UserFunctor< T >::checkInVariablesExclusive(), Pade2ndOrderFunctor< T >::checkInVariablesExclusive(), ShortRangeCuspFunctor< T >::checkInVariablesExclusive(), BsplineFunctor< REAL >::checkInVariablesExclusive(), PadeTwo2ndOrderFunctor< T >::checkInVariablesExclusive(), ScaledPadeFunctor< T >::checkInVariablesExclusive(), PolynomialFunctor3D::checkInVariablesExclusive(), SlaterDet::checkOutVariables(), JeeIOrbitalSoA< FT >::checkOutVariables(), J1Spin< FT >::checkOutVariables(), J1OrbitalSoA< FT >::checkOutVariables(), and qmcplusplus::TEST_CASE().

{
  for (int i = 0; i < input.size(); ++i)
  {
    iterator loc = find(input.name(i));
    if (loc == NameAndValue.end())
    {
      Index.push_back(input.Index[i]);
      NameAndValue.push_back(input.NameAndValue[i]);
      ParameterType.push_back(input.ParameterType[i]);
      Recompute.push_back(input.Recompute[i]);
    }
    else
      (*loc).second = input.NameAndValue[i].second;
  }
  num_active_vars = input.num_active_vars;
}

insertFromDiff()

void insertFromDiff	(	const VariableSet &	input_1,
		const VariableSet &	input_2
	)

take the difference (input_1-input_2) of values of the optimizable parameter values in two VariableSet objects, and set this object's values to equal them.

Parameters

first	set of input variables
second	set of input variables

Definition at line 95 of file VariableSet.cpp.

References VariableSet::find(), VariableSet::Index, VariableSet::name(), VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::ParameterType, VariableSet::Recompute, and VariableSet::size().

{
  real_type diff_val;
  std::string vname;

  // Check that objects to be subtracted have the same number of active
  // variables.
  if (input_1.num_active_vars != input_2.num_active_vars)
    throw std::runtime_error("Inconsistent number of parameters in two provided "
                             "variable sets.");

  for (int i = 0; i < input_1.size(); ++i)
  {
    // Check that each of the equivalent variables in both VariableSet objects
    // have the same name - otherwise we certainly shouldn't be subtracting them.
    if (input_1.NameAndValue[i].first != input_2.NameAndValue[i].first)
      throw std::runtime_error("Inconsistent parameters exist in the two provided "
                               "variable sets.");

    diff_val = input_1.NameAndValue[i].second - input_2.NameAndValue[i].second;

    iterator loc = find(input_1.name(i));
    if (loc == NameAndValue.end())
    {
      Index.push_back(input_1.Index[i]);
      ParameterType.push_back(input_1.ParameterType[i]);
      Recompute.push_back(input_1.Recompute[i]);

      // We can reuse the above values, which aren't subtracted between the
      // objects, but the parameter values themselves need to use the
      // subtracted values.
      vname = input_1.NameAndValue[i].first;
      NameAndValue.push_back(pair_type(vname, diff_val));
    }
    else
      (*loc).second = diff_val;
  }
  num_active_vars = input_1.num_active_vars;
}

insertFromSum()

void insertFromSum	(	const VariableSet &	input_1,
		const VariableSet &	input_2
	)

sum together the values of the optimizable parameter values in two VariableSet objects, and set this object's values to equal them.

Parameters

first	set of input variables
second	set of input variables

Definition at line 55 of file VariableSet.cpp.

References VariableSet::find(), VariableSet::Index, VariableSet::name(), VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::ParameterType, VariableSet::Recompute, and VariableSet::size().

{
  real_type sum_val;
  std::string vname;

  // Check that objects to be summed together have the same number of active
  // variables.
  if (input_1.num_active_vars != input_2.num_active_vars)
    throw std::runtime_error("Inconsistent number of parameters in two provided "
                             "variable sets.");

  for (int i = 0; i < input_1.size(); ++i)
  {
    // Check that each of the equivalent variables in both VariableSet objects
    // have the same name - otherwise we certainly shouldn't be adding them.
    if (input_1.NameAndValue[i].first != input_2.NameAndValue[i].first)
      throw std::runtime_error("Inconsistent parameters exist in the two provided "
                               "variable sets.");

    sum_val = input_1.NameAndValue[i].second + input_2.NameAndValue[i].second;

    iterator loc = find(input_1.name(i));
    if (loc == NameAndValue.end())
    {
      Index.push_back(input_1.Index[i]);
      ParameterType.push_back(input_1.ParameterType[i]);
      Recompute.push_back(input_1.Recompute[i]);

      // We can reuse the above values, which aren't summed between the
      // objects, but the parameter values themselves need to use the summed
      // values.
      vname = input_1.NameAndValue[i].first;
      NameAndValue.push_back(pair_type(vname, sum_val));
    }
    else
      (*loc).second = sum_val;
  }
  num_active_vars = input_1.num_active_vars;
}

is_optimizable()

bool is_optimizable ( ) const

inline

if any of Index value is not zero, return true

Definition at line 76 of file VariableSet.h.

References VariableSet::num_active_vars.

Referenced by optimize::TEST_CASE().

{ return num_active_vars > 0; }

name()

const std::string& name ( int  i ) const

inline

return the name of i-th variable

Parameters

i

index

Definition at line 189 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by CountingJastrow< RegionType >::evaluateDerivatives(), QMCCostFunctionBase::getParamName(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), QMCCostFunctionBase::put(), QMCCostFunctionBase::reportParametersH5(), DescentEngine::setupUpdate(), qmcplusplus::TEST_CASE(), and optimize::TEST_CASE().

{ return NameAndValue[i].first; }

operator[]() [1/3]

real_type& operator[] ( const std::string &  vname )

inline

equivalent to std::map<std::string,T>[string] operator

Definition at line 171 of file VariableSet.h.

References VariableSet::find(), VariableSet::Index, VariableSet::NameAndValue, VariableSet::ParameterType, and VariableSet::Recompute.

  {
    iterator loc = find(vname);
    if (loc == NameAndValue.end())
    {
      Index.push_back(-1);
      NameAndValue.push_back(pair_type(vname, 0));
      ParameterType.push_back(index_pair_type(vname, 0));
      Recompute.push_back(index_pair_type(vname, 1));
      return NameAndValue.back().second;
    }
    return (*loc).second;
  }

operator[]() [2/3]

real_type operator[] ( int  i ) const

inline

return the i-th value

Parameters

i

index

Definition at line 194 of file VariableSet.h.

References VariableSet::NameAndValue.

{ return NameAndValue[i].second; }

operator[]() [3/3]

real_type& operator[] ( int  i )

inline

assign the i-th value

Parameters

i

index

Definition at line 199 of file VariableSet.h.

References VariableSet::NameAndValue.

{ return NameAndValue[i].second; }

print()

void print	(	std::ostream &	os,
		int	leftPadSpaces = 0,
		bool	printHeader = false
	)		const

Definition at line 195 of file VariableSet.cpp.

References VariableSet::Index, VariableSet::NameAndValue, VariableSet::ParameterType, and VariableSet::Recompute.

Referenced by RotatedSPOs::buildOptVariables(), J1Spin< FT >::checkOutVariables(), BsplineFunctor< REAL >::initialize(), PadeFunctor< T >::put(), BsplineFunctor< REAL >::put(), Pade2ndOrderFunctor< T >::put(), PadeTwo2ndOrderFunctor< T >::put(), PolynomialFunctor3D::put(), QMCCostFunctionBase::Report(), QMCCostFunctionBase::reportParameters(), Backflow_ee_kSpace::reportStatus(), CountingJastrow< RegionType >::reportStatus(), CountingGaussian::reportStatus(), BsplineFunctor< REAL >::reportStatus(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), optimize::TEST_CASE(), BackflowTransformation::testDeriv(), and SlaterDetWithBackflow::testDerivGL().

{
  std::string pad_str = std::string(leftPadSpaces, ' ');
  int max_name_len    = 0;
  if (NameAndValue.size() > 0)
    max_name_len =
        std::max_element(NameAndValue.begin(), NameAndValue.end(), [](const pair_type& e1, const pair_type& e2) {
          return e1.first.length() < e2.first.length();
        })->first.length();

  int max_value_len     = 28; // 6 for the precision and 7 for minus sign, leading value, period, and exponent.
  int max_type_len      = 1;
  int max_recompute_len = 1;
  int max_use_len       = 3;
  int max_index_len     = 1;
  if (printHeader)
  {
    max_name_len      = std::max(max_name_len, 4); // size of "Name" header
    max_type_len      = 4;
    max_recompute_len = 9;
    max_index_len     = 5;
    os << pad_str << setw(max_name_len) << "Name"
       << " " << setw(max_value_len) << "Value"
       << " " << setw(max_type_len) << "Type"
       << " " << setw(max_recompute_len) << "Recompute"
       << " " << setw(max_use_len) << "Use"
       << " " << setw(max_index_len) << "Index" << std::endl;
    os << pad_str << std::setfill('-') << setw(max_name_len) << ""
       << " " << setw(max_value_len) << ""
       << " " << setw(max_type_len) << ""
       << " " << setw(max_recompute_len) << ""
       << " " << setw(max_use_len) << ""
       << " " << setw(max_index_len) << "" << std::endl;
    os << std::setfill(' ');
  }

  for (int i = 0; i < NameAndValue.size(); ++i)
  {
    os << pad_str << setw(max_name_len) << NameAndValue[i].first << " " << std::setprecision(6) << std::scientific
       << setw(max_value_len) << NameAndValue[i].second << " " << setw(max_type_len) << ParameterType[i].second << " "
       << setw(max_recompute_len) << Recompute[i].second << " ";

    os << std::defaultfloat;

    if (Index[i] < 0)
      os << setw(max_use_len) << "OFF" << std::endl;
    else
      os << setw(max_use_len) << "ON"
         << " " << setw(max_index_len) << Index[i] << std::endl;
  }
}

readFromHDF()

void readFromHDF	(	const std::string &	filename,
		qmcplusplus::hdf_archive &	hin
	)

Read variational parameters from an HDF file.

This assumes VariableSet is already set up.

Definition at line 275 of file VariableSet.cpp.

References VariableSet::end(), VariableSet::find(), hdf_archive::open(), hdf_archive::pop(), hdf_archive::push(), and hdf_archive::read().

Referenced by WaveFunctionFactory::buildTWF(), qmcplusplus::TEST_CASE(), and optimize::TEST_CASE().

{
  if (!hin.open(filename, H5F_ACC_RDONLY))
  {
    std::ostringstream err_msg;
    err_msg << "Unable to open VP file: " << filename;
    throw std::runtime_error(err_msg.str());
  }

  try
  {
    hin.push("name_value_lists", false);
  }
  catch (std::runtime_error&)
  {
    std::ostringstream err_msg;
    err_msg << "The group name_value_lists in not present in file: " << filename;
    throw std::runtime_error(err_msg.str());
  }

  std::vector<qmcplusplus::QMCTraits::RealType> param_values;
  hin.read(param_values, "parameter_values");

  std::vector<std::string> param_names;
  hin.read(param_names, "parameter_names");

  for (int i = 0; i < param_names.size(); i++)
  {
    std::string& vp_name = param_names[i];
    // Find and set values by name.
    // Values that are not present do not get added.
    if (find(vp_name) != end())
      (*this)[vp_name] = param_values[i];
  }

  hin.pop();
}

recompute() [1/2]

bool recompute ( int  i ) const

inline

Definition at line 206 of file VariableSet.h.

References VariableSet::Recompute, and qmcplusplus::Units::second.

Referenced by QMCCostFunction::correlatedSampling(), RotatedSPOs::evaluateDerivatives(), MultiSlaterDetTableMethod::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), MultiSlaterDetTableMethod::evaluateDerivativesWF(), RotatedSPOs::evaluateDerivativesWF(), J1Spin< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), MultiSlaterDetTableMethod::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), and JeeIOrbitalSoA< FT >::evaluateDerivRatios().

{ return (Recompute[i].second == 1); }

recompute() [2/2]

int& recompute ( int  i )

inline

Definition at line 208 of file VariableSet.h.

References VariableSet::Recompute.

{ return Recompute[i].second; }

removeInactive()

void removeInactive

(

)

remove inactive variables and trim the internal data

Definition at line 135 of file VariableSet.cpp.

References VariableSet::Index, VariableSet::NameAndValue, VariableSet::num_active_vars, VariableSet::ParameterType, and VariableSet::Recompute.

Referenced by VariableSet::activate(), VariableSet::disable(), and qmcplusplus::TEST_CASE().

{
  std::vector<int> valid(Index);
  std::vector<pair_type> acopy(NameAndValue);
  std::vector<index_pair_type> bcopy(Recompute), ccopy(ParameterType);
  num_active_vars = 0;
  Index.clear();
  NameAndValue.clear();
  Recompute.clear();
  ParameterType.clear();
  for (int i = 0; i < valid.size(); ++i)
  {
    if (valid[i] > -1)
    {
      Index.push_back(num_active_vars++);
      NameAndValue.push_back(acopy[i]);
      Recompute.push_back(bcopy[i]);
      ParameterType.push_back(ccopy[i]);
    }
  }
}

resetIndex()

void resetIndex

(

)

reset Index

Definition at line 157 of file VariableSet.cpp.

References VariableSet::Index, and VariableSet::num_active_vars.

Referenced by VariableSet::activate(), WaveFunctionFactory::buildTWF(), VariableSet::disable(), CountingJastrow< RegionType >::initialize(), QMCCostFunctionBase::put(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), qmcplusplus::TEST_CASE(), and qmcplusplus::test_hcpBe_rotation().

{
  num_active_vars = 0;
  for (int i = 0; i < Index.size(); ++i)
  {
    Index[i] = (Index[i] < 0) ? -1 : num_active_vars++;
  }
}

setComputed()

void setComputed ( )

inline

Definition at line 210 of file VariableSet.h.

References optimize::LOGLINEAR_K, optimize::LOGLINEAR_P, VariableSet::ParameterType, VariableSet::Recompute, and qmcplusplus::Units::second.

Referenced by QMCCostFunction::checkConfigurations(), and QMCCostFunctionBatched::checkConfigurations().

  {
    for (int i = 0; i < Recompute.size(); i++)
    {
      if (ParameterType[i].second == LOGLINEAR_P)
        Recompute[i].second = 0;
      else if (ParameterType[i].second == LOGLINEAR_K)
        Recompute[i].second = 0;
      else
        Recompute[i].second = 1;
    }
  }

setIndexDefault()

void setIndexDefault

(

)

set default Indices, namely all the variables are active

Definition at line 189 of file VariableSet.cpp.

References VariableSet::Index.

Referenced by BsplineFunctor< REAL >::checkInVariablesExclusive(), and PolynomialFunctor3D::checkInVariablesExclusive().

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

setParameterType()

void setParameterType ( int  type )

inline

Definition at line 149 of file VariableSet.h.

References VariableSet::ParameterType.

Referenced by BackflowBuilder::makeLongRange_twoBody().

  {
    std::vector<index_pair_type>::iterator PTit(ParameterType.begin()), PTend(ParameterType.end());
    while (PTit != PTend)
    {
      (*PTit).second = type;
      PTit++;
    }
  }

setRecompute()

void setRecompute ( )

inline

Definition at line 223 of file VariableSet.h.

References VariableSet::Recompute, and qmcplusplus::Units::second.

  {
    for (int i = 0; i < Recompute.size(); i++)
      Recompute[i].second = 1;
  }

size()

size_type size ( void  ) const

inline

return the size

Definition at line 88 of file VariableSet.h.

References VariableSet::NameAndValue.

Referenced by RotatedSPOs::buildOptVariables(), RotatedSPOs::checkInVariablesExclusive(), JeeIOrbitalSoA< FT >::checkOutVariables(), J1Spin< FT >::checkOutVariables(), J1OrbitalSoA< FT >::checkOutVariables(), RotatedSPOs::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), SlaterDet::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), CountingGaussianRegion::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), J1Spin< FT >::evaluateDerivativesWF(), SlaterDet::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), RotatedSPOs::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), CountingGaussianRegion::evaluateTempDerivatives(), QMCCostFunctionBase::getNumParams(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), QMCCostFunctionBase::put(), RotatedSPOs::readVariationalParameters(), QMCCostFunctionBase::Report(), QMCCostFunctionBase::reportParametersH5(), ExampleHeComponent::resetParametersExclusive(), CountingJastrow< RegionType >::resetParametersExclusive(), RotatedSPOs::resetParametersExclusive(), PadeFunctor< T >::resetParametersExclusive(), UserFunctor< T >::resetParametersExclusive(), ShortRangeCuspFunctor< T >::resetParametersExclusive(), PadeTwo2ndOrderFunctor< T >::resetParametersExclusive(), QMCCostFunction::resetPsi(), QMCCostFunctionBatched::resetPsi(), J1Spin< FT >::resizeWFOptVectors(), J1OrbitalSoA< FT >::resizeWFOptVectors(), JeeIOrbitalSoA< FT >::resizeWFOptVectors(), TwoBodyJastrow< FT >::resizeWFOptVectors(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), DescentEngine::setupUpdate(), qmcplusplus::TEST_CASE(), BackflowTransformation::testDeriv(), DiracDeterminantWithBackflow::testDerivFjj(), SlaterDetWithBackflow::testDerivGL(), DiracDeterminantWithBackflow::testDerivLi(), and RotatedSPOs::writeVariationalParameters().

{ return NameAndValue.size(); }

size_of_active()

int size_of_active ( ) const

inline

return the number of active variables

Definition at line 78 of file VariableSet.h.

References VariableSet::num_active_vars.

Referenced by CountingJastrow< RegionType >::reportStatus(), optimize::TEST_CASE(), qmcplusplus::TEST_CASE(), qmcplusplus::test_LiH_msd(), and CountingGaussianRegion::total_num_derivs().

{ return num_active_vars; }

where()

int where ( int  i ) const

inline

return the locator of the i-th Index

Definition at line 90 of file VariableSet.h.

References VariableSet::Index.

Referenced by RotatedSPOs::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), SlaterDet::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), J1Spin< FT >::evaluateDerivativesWF(), SlaterDet::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), RotatedSPOs::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), Backflow_ee_kSpace::indexOffset(), BsplineFunctor< REAL >::isOptimizable(), Backflow_ee_kSpace::resetParameters(), ExampleHeComponent::resetParametersExclusive(), CountingJastrow< RegionType >::resetParametersExclusive(), kSpaceJastrow::resetParametersExclusive(), RotatedSPOs::resetParametersExclusive(), PadeFunctor< T >::resetParametersExclusive(), UserFunctor< T >::resetParametersExclusive(), Pade2ndOrderFunctor< T >::resetParametersExclusive(), ShortRangeCuspFunctor< T >::resetParametersExclusive(), BsplineFunctor< REAL >::resetParametersExclusive(), PadeTwo2ndOrderFunctor< T >::resetParametersExclusive(), PolynomialFunctor3D::resetParametersExclusive(), DescentEngine::setupUpdate(), RotatedSPOs::table_method_eval(), and RotatedSPOs::table_method_evalWF().

{ return Index[i]; }

writeToHDF()

void writeToHDF	(	const std::string &	filename,
		qmcplusplus::hdf_archive &	hout
	)		const

Definition at line 247 of file VariableSet.cpp.

References hdf_archive::create(), getDateAndTime(), VariableSet::NameAndValue, hdf_archive::pop(), hdf_archive::push(), and hdf_archive::write().

Referenced by QMCCostFunctionBase::reportParameters(), qmcplusplus::TEST_CASE(), and optimize::TEST_CASE().

{
  hout.create(filename);

  // File Versioning
  // 1.0.0  Initial file version
  // 1.1.0  Files could have object-specific data from OptimizableObject::read/writeVariationalParameters
  std::vector<int> vp_file_version{1, 1, 0};
  hout.write(vp_file_version, "version");

  std::string timestamp(getDateAndTime("%Y-%m-%d %H:%M:%S %Z"));
  hout.write(timestamp, "timestamp");

  hout.push("name_value_lists");

  std::vector<qmcplusplus::QMCTraits::RealType> param_values;
  std::vector<std::string> param_names;
  for (auto& pair_it : NameAndValue)
  {
    param_names.push_back(pair_it.first);
    param_values.push_back(pair_it.second);
  }

  hout.write(param_names, "parameter_names");
  hout.write(param_values, "parameter_values");
  hout.pop();
}

Member Data Documentation

Index

std::vector<int> Index

store locator of the named variable

if(Index[i] == -1), the named variable is not active

Definition at line 65 of file VariableSet.h.

Referenced by VariableSet::activate(), JeeIOrbitalSoA< FT >::checkOutVariables(), J1Spin< FT >::checkOutVariables(), J1OrbitalSoA< FT >::checkOutVariables(), VariableSet::clear(), VariableSet::disable(), CountingJastrow< RegionType >::evaluateDerivatives(), VariableSet::getIndex(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::operator[](), VariableSet::print(), VariableSet::removeInactive(), VariableSet::resetIndex(), VariableSet::setIndexDefault(), and VariableSet::where().

NameAndValue

std::vector<pair_type> NameAndValue

Definition at line 66 of file VariableSet.h.

Referenced by VariableSet::activate(), VariableSet::begin(), VariableSet::clear(), VariableSet::disable(), VariableSet::end(), CountingJastrow< RegionType >::evaluateDerivatives(), VariableSet::find(), VariableSet::getIndex(), VariableSet::getLoc(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::name(), VariableSet::operator[](), VariableSet::print(), VariableSet::removeInactive(), VariableSet::size(), optimize::TEST_CASE(), and VariableSet::writeToHDF().

num_active_vars

int num_active_vars

number of active variables

Definition at line 60 of file VariableSet.h.

Referenced by VariableSet::activate(), VariableSet::clear(), SOECPComponent::evaluateValueAndDerivatives(), NonLocalECPComponent::evaluateValueAndDerivatives(), VariableSet::getIndex(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::is_optimizable(), VariableSet::removeInactive(), VariableSet::resetIndex(), and VariableSet::size_of_active().

ParameterType

std::vector<index_pair_type> ParameterType

Definition at line 67 of file VariableSet.h.

Referenced by VariableSet::clear(), VariableSet::getParameterTypeList(), VariableSet::getType(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::operator[](), VariableSet::print(), VariableSet::removeInactive(), VariableSet::setComputed(), and VariableSet::setParameterType().

Recompute

std::vector<index_pair_type> Recompute

Definition at line 68 of file VariableSet.h.

Referenced by VariableSet::clear(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::insertFromDiff(), VariableSet::insertFromSum(), VariableSet::operator[](), VariableSet::print(), VariableSet::recompute(), VariableSet::removeInactive(), VariableSet::setComputed(), and VariableSet::setRecompute().

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