kSpaceJastrowBuilder Class Reference

Inheritance diagram for kSpaceJastrowBuilder:

Collaboration diagram for kSpaceJastrowBuilder:

Public Member Functions
	kSpaceJastrowBuilder (Communicate *comm, ParticleSet &target, const ParticleSet &source)
std::unique_ptr< WaveFunctionComponent >	buildComponent (xmlNodePtr cur) override
	process a xml node at cur More...
void	outputJastrow (kSpaceJastrow *jastrow)
Public Member Functions inherited from WaveFunctionComponentBuilder
	WaveFunctionComponentBuilder (Communicate *comm, ParticleSet &p)
	constructor More...
virtual	~WaveFunctionComponentBuilder ()=default
Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...
int	rank () const
	return the rank of the communicator More...
int	getGroupID () const
	return the group id of the communicator More...
Communicate *	getCommunicator () const
	return myComm More...
Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...
mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...
bool	is_manager () const
	return true if the rank == 0 More...
const std::string &	getName () const
	return the name More...
void	setName (const std::string &aname)

Public Attributes
const ParticleSet &	sourcePtcl
std::map< std::string, kSpaceJastrow::SymmetryType >	SymmMap

Additional Inherited Members
Public Types inherited from WaveFunctionComponentBuilder
using	RealType = WaveFunctionComponent::RealType
using	ValueType = WaveFunctionComponent::ValueType
using	PosType = WaveFunctionComponent::PosType
using	GradType = WaveFunctionComponent::GradType
using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Static Public Attributes inherited from WaveFunctionComponentBuilder
static std::string	wfs_tag = "wavefunction"
	reserved tags for the elements associated with the many-body wavefunctions More...
static std::string	param_tag = "parameter"
	the element name for a parameter More...
static std::string	dtable_tag = "distancetable"
	the element name for a distancetable More...
static std::string	jastrow_tag = "jastrow"
	the element name for jatrow More...
static std::string	detset_tag = "determinantset"
	the element name for a set of Slater determinants, contains 1..* Slater determinants More...
static std::string	sd_tag = "slaterdeterminant"
	the element name for a Slater determinant, contains 1..* determinants More...
static std::string	det_tag = "determinant"
	the element name for a determinant, may contain (0..*) orbital or parameter element More...
static std::string	rn_tag = "determinant_rn"
	the element name for a released node determinant, may contain (0..*) orbital or parameter element More...
static std::string	spo_tag = "psi"
	the element name for single-particle orbital More...
static std::string	sposet_tag = "sposet"
	the element name for single-particle orbital set More...
static std::string	ionorb_tag = "ionwf"
	the element name for an ion wavefunction More...
static std::string	backflow_tag = "backflow"
	the element name for a backflow transformation More...
static std::string	multisd_tag = "multideterminant"
	the element name for a multi slater determinant wavefunction More...
Protected Attributes inherited from WaveFunctionComponentBuilder
ParticleSet &	targetPtcl
	reference to the particle set on which targetPsi is defined More...
xmlNodePtr	myNode
	xmlNode operated by this object More...
Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...
std::string	ClassName
	class Name More...
std::string	myName
	name of the object More...

Detailed Description

Definition at line 25 of file kSpaceJastrowBuilder.h.

Constructor & Destructor Documentation

kSpaceJastrowBuilder()

kSpaceJastrowBuilder ( Communicate *  comm, ParticleSet &  target, const ParticleSet &  source  )

inline

Definition at line 31 of file kSpaceJastrowBuilder.h.

References kSpaceJastrow::CRYSTAL, kSpaceJastrow::ISOTROPIC, kSpaceJastrow::NOSYMM, and kSpaceJastrowBuilder::SymmMap.

      : WaveFunctionComponentBuilder(comm, target), sourcePtcl(source)
  {
    // nothing for now
    SymmMap["crystal"]   = kSpaceJastrow::CRYSTAL;
    SymmMap["isotropic"] = kSpaceJastrow::ISOTROPIC;
    SymmMap["none"]      = kSpaceJastrow::NOSYMM;
  }

Member Function Documentation

buildComponent()

std::unique_ptr< WaveFunctionComponent > buildComponent ( xmlNodePtr  cur )

overridevirtual

process a xml node at cur

Implements WaveFunctionComponentBuilder.

Definition at line 40 of file kSpaceJastrowBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_error(), qmcplusplus::app_log(), qmcplusplus::app_warning(), kSpaceJastrow::CRYSTAL, QMCState::io_node, kSpaceJastrowBuilder::outputJastrow(), OhmmsAttributeSet::put(), qmcplusplus::putContent2(), qmcplusplus::qmc_common, kSpaceJastrowBuilder::sourcePtcl, kSpaceJastrowBuilder::SymmMap, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildkSpace(), and qmcplusplus::TEST_CASE().

{
  xmlNodePtr kids = cur->xmlChildrenNode;
  kSpaceJastrow::SymmetryType oneBodySymm, twoBodySymm;
  RealType kc1, kc2;
  std::string symm1_opt, symm2_opt, id1_opt, id2_opt, spin1_opt("no"), spin2_opt("no");
  std::vector<RealType> oneBodyCoefs, twoBodyCoefs;
  // Initialize options
  kc1 = kc2   = 0.0;
  oneBodySymm = twoBodySymm = kSpaceJastrow::CRYSTAL;
  id1_opt                   = "cG1";
  id2_opt                   = "cG2";
  while (kids != NULL)
  {
    std::string kidsname = (char*)kids->name;
    std::vector<RealType>* coefs(NULL);
    std::string* id_opt(NULL);
    if (kidsname == "correlation")
    {
      std::string type_opt;
      OhmmsAttributeSet attrib;
      attrib.add(type_opt, "type");
      attrib.put(kids);
      if (type_opt == "One-Body")
      {
        attrib.add(symm1_opt, "symmetry");
        attrib.add(kc1, "kc");
        attrib.add(spin1_opt, "spinDependent");
        coefs  = &oneBodyCoefs;
        id_opt = &id1_opt;
      }
      else if (type_opt == "Two-Body")
      {
        attrib.add(symm2_opt, "symmetry");
        attrib.add(kc2, "kc");
        attrib.add(spin2_opt, "spinDependent");
        coefs  = &twoBodyCoefs;
        id_opt = &id2_opt;
      }
      else
        app_warning() << "  Unrecognized kSpace type \"" << type_opt
                      << "\" in kSpaceJastrowBuilder::put(xmlNotPtr cur).\n";
      attrib.put(kids);
      // Read the coefficients
      if (coefs)
      {
        xmlNodePtr xmlCoefs = kids->xmlChildrenNode;
        while (xmlCoefs != NULL)
        {
          std::string cname((const char*)xmlCoefs->name);
          if (cname == "coefficients")
          {
            std::string type("0"), id("0");
            OhmmsAttributeSet cAttrib;
            cAttrib.add(*id_opt, "id");
            cAttrib.add(type, "type");
            cAttrib.put(xmlCoefs);
            if (type != "Array")
            {
              app_error() << "Unknown coefficients type "
                             ""
                          << type
                          << ""
                             " in kSpaceJastrowBuilder.\n"
                          << "Resetting to "
                             "Array"
                             ".\n";
              xmlNewProp(xmlCoefs, (const xmlChar*)"type", (const xmlChar*)"Array");
            }
            //vector<T> can be read by this
            putContent2(*coefs, xmlCoefs);
            app_log() << "  Read " << coefs->size() << " coefficients for type " << type_opt << std::endl;
          }
          xmlCoefs = xmlCoefs->next;
        }
      }
    }
    else if (kidsname != "text")
    {
      app_warning() << "Unrecognized section \"" << kidsname << "\" in kSpaceJastrowBuilder.\n";
    }
    kids = kids->next;
  }
  // Now build the kSpaceJastrow
  std::map<std::string, kSpaceJastrow::SymmetryType>::iterator symm1 = SymmMap.find(symm1_opt);
  if (symm1 != SymmMap.end())
    oneBodySymm = symm1->second;
  std::map<std::string, kSpaceJastrow::SymmetryType>::iterator symm2 = SymmMap.find(symm2_opt);
  if (symm2 != SymmMap.end())
    twoBodySymm = symm2->second;
  auto jastrow = std::make_unique<kSpaceJastrow>(sourcePtcl, targetPtcl, oneBodySymm, kc1, id1_opt, spin1_opt == "yes",
                                                 twoBodySymm, kc2, id2_opt, spin2_opt == "yes");
  jastrow->setCoefficients(oneBodyCoefs, twoBodyCoefs);
  if (qmc_common.io_node)
    outputJastrow(jastrow.get());
  //jastrow->addOptimizables(targetPsi.VarList);
  return jastrow;
}

outputJastrow()

void outputJastrow

(

kSpaceJastrow *

jastrow

)

Definition at line 140 of file kSpaceJastrowBuilder.cpp.

References MPIObjectBase::getGroupID(), MPIObjectBase::is_manager(), QMCState::mpi_groups, kSpaceJastrow::printOneBody(), kSpaceJastrow::printTwoBody(), and qmcplusplus::qmc_common.

Referenced by kSpaceJastrowBuilder::buildComponent().

{
  std::array<char, 32> fname;
  int fname_len{0};
  int taskid = is_manager() ? getGroupID() : -1;

  // output one-body jastrow
  if (qmc_common.mpi_groups > 1)
    fname_len = std::snprintf(fname.data(), fname.size(), "Jk1.g%03d.dat", taskid);
  else
    fname_len = std::snprintf(fname.data(), fname.size(), "Jk1.dat");
  if (fname_len < 0)
    throw std::runtime_error("Error generating filename");

  std::ofstream fout(std::string(fname.data(), fname_len));
  fout << "#  kx  ky  kz  coeff_real  coeff_imag" << std::endl;
  jastrow->printOneBody(fout);
  fout.close();

  // output two-body jastrow
  if (qmc_common.mpi_groups > 1)
    fname_len = std::snprintf(fname.data(), fname.size(), "Jk2.g%03d.dat", taskid);
  else
    fname_len = std::snprintf(fname.data(), fname.size(), "Jk2.dat");
  if (fname_len < 0)
    throw std::runtime_error("Error generating filename");
  fout.open(std::string(fname.data(), fname_len));
  fout << "#  kx  ky  kz  coeff_real  coeff_imag" << std::endl;
  jastrow->printTwoBody(fout);
  fout.close();
}

Member Data Documentation

sourcePtcl

const ParticleSet& sourcePtcl

Definition at line 28 of file kSpaceJastrowBuilder.h.

Referenced by kSpaceJastrowBuilder::buildComponent().

SymmMap

std::map<std::string, kSpaceJastrow::SymmetryType> SymmMap

Definition at line 29 of file kSpaceJastrowBuilder.h.

Referenced by kSpaceJastrowBuilder::buildComponent(), and kSpaceJastrowBuilder::kSpaceJastrowBuilder().

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

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