QMC Application Group

Application-level classes to manage QMC simulations. More...

Files
file	qmcapp.cpp
	a main function for QMC simulation.

Classes
class	ParticleSetPool
	Manage a collection of ParticleSet objects. More...
class	WaveFunctionPool
	Manage a collection of TrialWaveFunction objects. More...
class	HamiltonianPool
	Manage a collection of QMCHamiltonian objects. More...
class	QMCAppBase
	Base class for QMC applications and utilities. More...
class	QMCMain
	Main application to perform QMC simulations. More...

Detailed Description

Application-level classes to manage QMC simulations.

The classes in this group are responsble for handling of major xml elements under <simulation>.

---

Class Documentation

qmcplusplus::ParticleSetPool

class qmcplusplus::ParticleSetPool

Manage a collection of ParticleSet objects.

This object handles <particleset> elements and functions as a builder class for ParticleSet objects.

Definition at line 34 of file ParticleSetPool.h.

Inheritance diagram for ParticleSetPool:

Collaboration diagram for ParticleSetPool:

Public Types
using	PoolType = std::map< std::string, const std::unique_ptr< ParticleSet > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Public Member Functions
	ParticleSetPool (Communicate *c, const char *aname="particleset")
	constructor More...
	~ParticleSetPool ()
	ParticleSetPool (const ParticleSetPool &)=delete
ParticleSetPool &	operator= (const ParticleSetPool &)=delete
	ParticleSetPool (ParticleSetPool &&pset) noexcept
ParticleSetPool &	operator= (ParticleSetPool &&)=default
bool	put (xmlNodePtr cur)
	process an xml element More...
bool	get (std::ostream &os) const
void	reset ()
	reset is used to initialize and evaluate the distance tables More...
void	output_particleset_info (Libxml2Document &doc, xmlNodePtr root)
bool	readSimulationCellXML (xmlNodePtr cur)
	initialize the supercell shared by all the particle sets More...
bool	empty () const
	return true, if the pool is empty More...
void	addParticleSet (std::unique_ptr< ParticleSet > &&p)
	add a ParticleSet* to the pool with its ownership transferred ParticleSet built outside the ParticleSetPool must be constructed with the simulation cell from this->simulation_cell_. More...
ParticleSet *	getParticleSet (const std::string &pname)
	get a named ParticleSet More...
MCWalkerConfiguration *	getWalkerSet (const std::string &pname)
	get a named MCWalkerConfiguration More...
const PoolType &	getPool () const
	get the Pool object More...
const auto &	getSimulationCell () const
	get simulation cell More...
void	setSimulationCell (const SimulationCell &simulation_cell)
	set simulation cell More...
void	randomize ()
	randomize a particleset particleset/='yes' && particleset exists More...
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)
Private Attributes
std::unique_ptr< SimulationCell >	simulation_cell_
	global simulation cell More...
PoolType	myPool
	List of ParticleSet owned. More...
std::vector< xmlNodePtr >	randomize_nodes
	xml node for random initialization. More...

Additional Inherited Members
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...

Member Typedef Documentation

PoolType

using PoolType = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 37 of file ParticleSetPool.h.

Constructor & Destructor Documentation

ParticleSetPool() [1/3]

ParticleSetPool	(	Communicate *	c,
		const char *	aname = "particleset"
	)

constructor

Parameters

aname

xml tag

Definition at line 33 of file ParticleSetPool.cpp.

References MPIObjectBase::ClassName, and MPIObjectBase::myName.

    : MPIObjectBase(c), simulation_cell_(std::make_unique<SimulationCell>())
{
  ClassName = "ParticleSetPool";
  myName    = aname;
}

~ParticleSetPool()

~ParticleSetPool ( )

default

ParticleSetPool() [2/3]

ParticleSetPool ( const ParticleSetPool &  )

delete

ParticleSetPool() [3/3]

ParticleSetPool ( ParticleSetPool &&  pset )

noexcept

Definition at line 40 of file ParticleSetPool.cpp.

References MPIObjectBase::ClassName.

    : MPIObjectBase(other.myComm), simulation_cell_(std::move(other.simulation_cell_)), myPool(std::move(other.myPool))
{
  ClassName = other.ClassName;
  myName    = other.myName;
}

Member Function Documentation

addParticleSet()

void addParticleSet

(

std::unique_ptr< ParticleSet > &&

p

)

add a ParticleSet* to the pool with its ownership transferred ParticleSet built outside the ParticleSetPool must be constructed with the simulation cell from this->simulation_cell_.

Definition at line 67 of file ParticleSetPool.cpp.

References LOGMSG, ParticleSetPool::myPool, and ParticleSetPool::simulation_cell_.

Referenced by qmcplusplus::TEST_CASE(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_hcpBe_rotation(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  const auto pit(myPool.find(p->getName()));
  if (pit == myPool.end())
  {
    auto& pname = p->getName();
    LOGMSG("  Adding " << pname << " ParticleSet to the pool")
    if (&p->getSimulationCell() != simulation_cell_.get())
      throw std::runtime_error("Bug detected! ParticleSetPool::addParticleSet requires p created with the simulation "
                               "cell from ParticleSetPool.");
    myPool.emplace(pname, std::move(p));
  }
  else
    throw std::runtime_error(p->getName() + " exists. Cannot be added again.");
}

empty()

bool empty ( ) const

inline

return true, if the pool is empty

Definition at line 66 of file ParticleSetPool.h.

References ParticleSetPool::myPool.

{ return myPool.empty(); }

get()

bool get

(

std::ostream &

os

)

const

Definition at line 205 of file ParticleSetPool.cpp.

References OutputManagerClass::isDebugActive(), ParticleSetPool::myPool, outputManager, and qmcplusplus::pset.

Referenced by qmcplusplus::TEST_CASE(), and QMCFiniteSize::validateXML().

{
  os << "ParticleSetPool has: " << std::endl << std::endl;
  os.setf(std::ios::scientific, std::ios::floatfield);
  os.precision(14);
  for (const auto& [name, pset] : myPool)
    if (outputManager.isDebugActive())
      pset->print(os, 0);
    else
      pset->print(os, 10 /* maxParticlesToPrint */);
  return true;
}

getParticleSet()

ParticleSet * getParticleSet

(

const std::string &

pname

)

get a named ParticleSet

Parameters

pname

name of the ParticleSet

Returns

a MCWalkerConfiguration object with pname

When the named ParticleSet is not in this object, return 0.

Definition at line 49 of file ParticleSetPool.cpp.

References ParticleSet::get(), and ParticleSetPool::myPool.

Referenced by ParticleSetPool::getWalkerSet(), QMCFiniteSize::initBreakup(), InitMolecularSystem::put(), ParticleSetPool::put(), WaveFunctionPool::put(), HamiltonianPool::put(), qmcplusplus::TEST_CASE(), and QMCFiniteSize::wfnPut().

{
  if (auto pit = myPool.find(pname); pit == myPool.end())
    return nullptr;
  else
    return pit->second.get();
}

getPool()

const PoolType& getPool ( ) const

inline

get the Pool object

Definition at line 92 of file ParticleSetPool.h.

References ParticleSetPool::myPool.

Referenced by WaveFunctionTester::printEloc(), WaveFunctionPool::put(), HamiltonianPool::put(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runZeroVarianceTest(), qmcplusplus::TEST_CASE(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_hcpBe_rotation(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{ return myPool; }

getSimulationCell()

const auto& getSimulationCell ( ) const

inline

get simulation cell

Definition at line 95 of file ParticleSetPool.h.

References ParticleSetPool::simulation_cell_.

Referenced by qmcplusplus::TEST_CASE(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_hcpBe_rotation(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{ return *simulation_cell_; }

getWalkerSet()

MCWalkerConfiguration * getWalkerSet

(

const std::string &

pname

)

get a named MCWalkerConfiguration

Parameters

pname

name of the MCWalkerConfiguration

Returns

a MCWalkerConfiguration object with pname

When the named MCWalkerConfiguration is not in this object, return 0.

Definition at line 57 of file ParticleSetPool.cpp.

References ParticleSetPool::getParticleSet().

Referenced by qmcplusplus::testing::createDriver(), and qmcplusplus::TEST_CASE().

{
  auto mc = dynamic_cast<MCWalkerConfiguration*>(getParticleSet(pname));
  if (mc == nullptr)
  {
    throw std::runtime_error("ParticleSePool::getWalkerSet missing " + pname);
  }
  return mc;
}

operator=() [1/2]

ParticleSetPool& operator= ( const ParticleSetPool &  )

delete

operator=() [2/2]

ParticleSetPool& operator= ( ParticleSetPool &&  )

default

output_particleset_info()

void output_particleset_info	(	Libxml2Document &	doc,
		xmlNodePtr	root
	)

Definition at line 218 of file ParticleSetPool.cpp.

References Libxml2Document::addChild(), qmcplusplus::doc, and ParticleSetPool::myPool.

{
  xmlNodePtr particles_info = doc.addChild(root, "particles");
  PoolType::const_iterator it(myPool.begin()), it_end(myPool.end());
  while (it != it_end)
  {
    xmlNodePtr particle = doc.addChild(particles_info, "particle");
    doc.addChild(particle, "name", (*it).second->getName());
    doc.addChild(particle, "size", (*it).second->getTotalNum());
    ++it;
  }
}

put()

bool put

(

xmlNodePtr

cur

)

process an xml element

Parameters

cur	current xmlNodePtr

Returns

true, if successful.

Creating MCWalkerConfiguration for all the ParticleSet objects.

Definition at line 117 of file ParticleSetPool.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_summary(), qmcplusplus::app_warning(), Communicate::barrier_and_abort(), PlatformSelector< KIND >::candidate_values(), qmcplusplus::DC_POS, qmcplusplus::DC_POS_OFFLOAD, ParticleSetPool::getParticleSet(), ParticleSet::getTotalNum(), ParticleSet::groups(), MPIObjectBase::myComm, ParticleSetPool::myPool, qmcplusplus::OMPTARGET, OhmmsAttributeSet::put(), ParticleSetPool::randomize_nodes, XMLParticleParser::readXML(), PlatformSelector< KIND >::selectPlatform(), ParticleSet::setName(), ParticleSet::setSpinor(), and ParticleSetPool::simulation_cell_.

Referenced by MinimalParticlePool::make_H2(), MinimalParticlePool::parseParticleSetXML(), QMCFiniteSize::processPWH(), qmcplusplus::setupParticleSetPool(), qmcplusplus::setupParticleSetPoolBe(), qmcplusplus::TEST_CASE(), and QMCFiniteSize::validateXML().

{
  ReportEngine PRE("ParticleSetPool", "put");
  std::string id("e");
  std::string role("none");
  std::string randomR("no");
  std::string randomsrc;
  std::string useGPU;
  std::string spinor;
  OhmmsAttributeSet pAttrib;
  pAttrib.add(id, "id");
  pAttrib.add(id, "name");
  pAttrib.add(role, "role");
  pAttrib.add(randomR, "random");
  pAttrib.add(randomsrc, "randomsrc");
  pAttrib.add(randomsrc, "random_source");
  pAttrib.add(spinor, "spinor", {"no", "yes"});
  pAttrib.add(useGPU, "gpu", CPUOMPTargetSelector::candidate_values);
  pAttrib.put(cur);
  //backward compatibility
  if (id == "e" && role == "none")
    role = "MC";
  ParticleSet* pTemp = getParticleSet(id);
  if (pTemp == 0)
  {
    const bool use_offload = CPUOMPTargetSelector::selectPlatform(useGPU) == PlatformKind::OMPTARGET;
    app_summary() << std::endl;
    app_summary() << " Particle Set" << std::endl;
    app_summary() << " ------------" << std::endl;
    app_summary() << "  Name: " << id << "   Offload : " << (use_offload ? "yes" : "no") << std::endl;
    app_summary() << std::endl;

    // select OpenMP offload implementation in ParticleSet.
    if (use_offload)
      pTemp = new MCWalkerConfiguration(*simulation_cell_, DynamicCoordinateKind::DC_POS_OFFLOAD);
    else
      pTemp = new MCWalkerConfiguration(*simulation_cell_, DynamicCoordinateKind::DC_POS);

    myPool.emplace(id, pTemp);

    try
    {
      XMLParticleParser pread(*pTemp);
      pread.readXML(cur);
    }
    catch (const UniformCommunicateError& ue)
    {
      myComm->barrier_and_abort(ue.what());
    }

    //if random_source is given, create a node <init target="" soruce=""/>
    if (randomR == "yes" && !randomsrc.empty())
    {
      xmlNodePtr anode = xmlNewNode(NULL, (const xmlChar*)"init");
      xmlNewProp(anode, (const xmlChar*)"source", (const xmlChar*)randomsrc.c_str());
      xmlNewProp(anode, (const xmlChar*)"target", (const xmlChar*)id.c_str());
      randomize_nodes.push_back(anode);
    }
    pTemp->setName(id);
    pTemp->setSpinor(spinor == "yes");
    app_summary() << "  Particle set size: " << pTemp->getTotalNum() << "   Groups : " << pTemp->groups() << std::endl;
    app_summary() << std::endl;
    return true;
  }
  else
  {
    app_warning() << "Particle set " << id << " is already created. Ignoring this section." << std::endl;
  }
  app_summary() << std::endl;
  return true;
}

randomize()

void randomize

(

)

randomize a particleset particleset/='yes' && particleset exists

Definition at line 189 of file ParticleSetPool.cpp.

References qmcplusplus::app_log(), InitMolecularSystem::put(), and ParticleSetPool::randomize_nodes.

Referenced by MinimalParticlePool::make_H2(), MinimalParticlePool::parseParticleSetXML(), and qmcplusplus::TEST_CASE().

{
  app_log() << "ParticleSetPool::randomize " << randomize_nodes.size() << " ParticleSet"
            << (randomize_nodes.size() == 1 ? "" : "s") << "." << std::endl;
  bool success = true;
  for (int i = 0; i < randomize_nodes.size(); ++i)
  {
    InitMolecularSystem moinit(*this);
    success &= moinit.put(randomize_nodes[i]);
    xmlFreeNode(randomize_nodes[i]);
  }
  randomize_nodes.clear();
  if (!success)
    throw std::runtime_error("ParticleSePool::randomize failed to randomize some Particlesets!");
}

readSimulationCellXML()

bool readSimulationCellXML

(

xmlNodePtr

cur

)

initialize the supercell shared by all the particle sets

return value is never checked anywhere side effect simulation_cell_ UPtr<ParticleLayout> is set to particle layout created on heap. This is later directly assigned to pset member variable Lattice.

Definition at line 83 of file ParticleSetPool.cpp.

References qmcplusplus::app_log(), qmcplusplus::app_summary(), Communicate::barrier_and_abort(), OutputManagerClass::isHighActive(), MPIObjectBase::myComm, outputManager, LatticeParser::put(), and ParticleSetPool::simulation_cell_.

Referenced by MinimalParticlePool::parseParticleSetXML(), QMCFiniteSize::processPWH(), and qmcplusplus::TEST_CASE().

{
  ReportEngine PRE("ParticleSetPool", "putLattice");

  bool lattice_defined = false;
  try
  {
    LatticeParser a(simulation_cell_->lattice_);
    lattice_defined = a.put(cur);
  }
  catch (const UniformCommunicateError& ue)
  {
    myComm->barrier_and_abort(ue.what());
  }

  if (lattice_defined)
  {
    app_log() << "  Overwriting global supercell " << std::endl;
    simulation_cell_->resetLRBox();
    if (outputManager.isHighActive())
      simulation_cell_->lattice_.print(app_log(), 2);
    else
      simulation_cell_->lattice_.print(app_summary(), 1);
  }
  return lattice_defined;
}

reset()

void reset

(

)

reset is used to initialize and evaluate the distance tables

Definition at line 233 of file ParticleSetPool.cpp.

References ParticleSetPool::myPool, and qmcplusplus::pset.

{
  for (const auto& [key, pset] : myPool)
    pset->update();
}

setSimulationCell()

void setSimulationCell ( const SimulationCell &  simulation_cell )

inline

set simulation cell

Definition at line 98 of file ParticleSetPool.h.

References ParticleSetPool::simulation_cell_.

Referenced by qmcplusplus::TEST_CASE(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_hcpBe_rotation(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{ *simulation_cell_ = simulation_cell; }

Member Data Documentation

myPool

PoolType myPool

private

List of ParticleSet owned.

Each ParticleSet has to have a unique name which is used as a key for the map.

Definition at line 116 of file ParticleSetPool.h.

Referenced by ParticleSetPool::addParticleSet(), ParticleSetPool::empty(), ParticleSetPool::get(), ParticleSetPool::getParticleSet(), ParticleSetPool::getPool(), ParticleSetPool::output_particleset_info(), ParticleSetPool::put(), and ParticleSetPool::reset().

randomize_nodes

std::vector<xmlNodePtr> randomize_nodes

private

xml node for random initialization.

randomize() process initializations just before starting qmc sections

Definition at line 121 of file ParticleSetPool.h.

Referenced by ParticleSetPool::put(), and ParticleSetPool::randomize().

simulation_cell_

std::unique_ptr<SimulationCell> simulation_cell_

private

global simulation cell

updated by

• readSimulationCellXML() parsing <simulationcell> element
• setSimulationCell()

Definition at line 111 of file ParticleSetPool.h.

Referenced by ParticleSetPool::addParticleSet(), ParticleSetPool::getSimulationCell(), ParticleSetPool::put(), ParticleSetPool::readSimulationCellXML(), and ParticleSetPool::setSimulationCell().

qmcplusplus::WaveFunctionPool

class qmcplusplus::WaveFunctionPool

Manage a collection of TrialWaveFunction objects.

This object handles <wavefunction> elements and functions as a builder class for TrialWaveFunction objects.

Definition at line 38 of file WaveFunctionPool.h.

Inheritance diagram for WaveFunctionPool:

Collaboration diagram for WaveFunctionPool:

Public Types
using	PoolType = std::map< std::string, const std::unique_ptr< TrialWaveFunction > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Public Member Functions
	WaveFunctionPool (const RuntimeOptions &runtime_options, ParticleSetPool &pset_pool, Communicate *c, const char *aname="wavefunction")
	WaveFunctionPool (const WaveFunctionPool &)=delete
WaveFunctionPool &	operator= (const WaveFunctionPool &)=delete
	WaveFunctionPool (WaveFunctionPool &&)=default
WaveFunctionPool &	operator= (WaveFunctionPool &&)=delete
	~WaveFunctionPool ()
bool	put (xmlNodePtr cur)
bool	empty () const
TrialWaveFunction *	getPrimary ()
TrialWaveFunction *	getWaveFunction (const std::string &pname)
xmlNodePtr	getWaveFunctionNode (const std::string &id)
	return a xmlNode containing Jastrow More...
const PoolType &	getPool () const
	get the Pool object More...
void	addFactory (std::unique_ptr< TrialWaveFunction > psi, bool primary)
	add a TrialWaveFunction* to myPool More...
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)
Private Attributes
const RuntimeOptions &	runtime_options_
	top-level runtime options from project data information More...
TrialWaveFunction *	primary_psi_
	pointer to the primary TrialWaveFunction More...
PoolType	myPool
	storage of WaveFunctionFactory More...
ParticleSetPool &	ptcl_pool_
	pointer to ParticleSetPool More...

Additional Inherited Members
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...

Member Typedef Documentation

PoolType

using PoolType = std::map<std::string, const std::unique_ptr<TrialWaveFunction> >

Definition at line 41 of file WaveFunctionPool.h.

Constructor & Destructor Documentation

WaveFunctionPool() [1/3]

WaveFunctionPool	(	const RuntimeOptions &	runtime_options,
		ParticleSetPool &	pset_pool,
		Communicate *	c,
		const char *	aname = "wavefunction"
	)

Definition at line 25 of file WaveFunctionPool.cpp.

References MPIObjectBase::ClassName, and MPIObjectBase::myName.

    : MPIObjectBase(c), runtime_options_(runtime_options), primary_psi_(nullptr), ptcl_pool_(pset_pool)
{
  ClassName = "WaveFunctionPool";
  myName    = aname;
}

WaveFunctionPool() [2/3]

WaveFunctionPool ( const WaveFunctionPool &  )

delete

WaveFunctionPool() [3/3]

WaveFunctionPool ( WaveFunctionPool &&  )

default

~WaveFunctionPool()

~WaveFunctionPool ( )

default

Member Function Documentation

addFactory()

void addFactory	(	std::unique_ptr< TrialWaveFunction >	psi,
		bool	primary
	)

add a TrialWaveFunction* to myPool

Definition at line 57 of file WaveFunctionPool.cpp.

References qmcplusplus::app_log(), WaveFunctionPool::myPool, and WaveFunctionPool::primary_psi_.

Referenced by WaveFunctionPool::put(), and qmcplusplus::TEST_CASE().

{
  if (myPool.find(psi->getName()) != myPool.end())
    throw std::runtime_error("  " + psi->getName() + " exists. Cannot be added.");

  app_log() << "  Adding " << psi->getName() << " TrialWaveFunction to the pool" << std::endl;

  if (primary)
    primary_psi_ = psi.get();
  myPool.emplace(psi->getName(), std::move(psi));
}

empty()

bool empty ( ) const

inline

Definition at line 56 of file WaveFunctionPool.h.

References WaveFunctionPool::myPool.

{ return myPool.empty(); }

getPool()

const PoolType& getPool ( ) const

inline

get the Pool object

Definition at line 82 of file WaveFunctionPool.h.

References WaveFunctionPool::myPool.

Referenced by HamiltonianPool::put().

{ return myPool; }

getPrimary()

TrialWaveFunction* getPrimary ( )

inline

Definition at line 58 of file WaveFunctionPool.h.

References WaveFunctionPool::primary_psi_.

{ return primary_psi_; }

getWaveFunction()

TrialWaveFunction* getWaveFunction ( const std::string &  pname )

inline

Definition at line 60 of file WaveFunctionPool.h.

References WaveFunctionPool::myPool.

  {
    if (auto pit(myPool.find(pname)); pit == myPool.end())
    {
      if (myPool.empty())
        return nullptr;
      else
        return myPool.begin()->second.get();
    }
    else
      return pit->second.get();
  }

getWaveFunctionNode()

xmlNodePtr getWaveFunctionNode

(

const std::string &

id

)

return a xmlNode containing Jastrow

Parameters

id	name of the wave function

If the wavefunction with id does not exist, return 0

Definition at line 69 of file WaveFunctionPool.cpp.

References WaveFunctionPool::myPool, and qmcplusplus::Units::second.

{
  if (myPool.empty())
    return NULL;
  if (auto it(myPool.find(id)); it == myPool.end())
    return (*myPool.begin()).second->getNode();
  else
    return (*it).second->getNode();
}

operator=() [1/2]

WaveFunctionPool& operator= ( const WaveFunctionPool &  )

delete

operator=() [2/2]

WaveFunctionPool& operator= ( WaveFunctionPool &&  )

delete

put()

bool put

(

xmlNodePtr

cur

)

Definition at line 37 of file WaveFunctionPool.cpp.

References OhmmsAttributeSet::add(), WaveFunctionPool::addFactory(), Communicate::barrier_and_abort(), WaveFunctionFactory::buildTWF(), ParticleSetPool::getParticleSet(), ParticleSetPool::getPool(), MPIObjectBase::myComm, WaveFunctionPool::myPool, WaveFunctionPool::ptcl_pool_, OhmmsAttributeSet::put(), and WaveFunctionPool::runtime_options_.

Referenced by MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalWaveFunctionPool::make_O2_spinor(), and MinimalWaveFunctionPool::make_O2_spinor_J12().

{
  std::string target("e"), role("extra");
  OhmmsAttributeSet pAttrib;
  pAttrib.add(target, "target");
  pAttrib.add(target, "ref");
  pAttrib.add(role, "role");
  pAttrib.put(cur);

  ParticleSet* qp = ptcl_pool_.getParticleSet(target);

  if (qp == nullptr)
    myComm->barrier_and_abort("target particle set named '" + target + "' not found");

  WaveFunctionFactory psiFactory(*qp, ptcl_pool_.getPool(), myComm);
  auto psi = psiFactory.buildTWF(cur, runtime_options_);
  addFactory(std::move(psi), myPool.empty() || role == "primary");
  return true;
}

Member Data Documentation

myPool

PoolType myPool

private

storage of WaveFunctionFactory

Definition at line 96 of file WaveFunctionPool.h.

Referenced by WaveFunctionPool::addFactory(), WaveFunctionPool::empty(), WaveFunctionPool::getPool(), WaveFunctionPool::getWaveFunction(), WaveFunctionPool::getWaveFunctionNode(), and WaveFunctionPool::put().

primary_psi_

TrialWaveFunction* primary_psi_

private

pointer to the primary TrialWaveFunction

Definition at line 93 of file WaveFunctionPool.h.

Referenced by WaveFunctionPool::addFactory(), and WaveFunctionPool::getPrimary().

ptcl_pool_

ParticleSetPool& ptcl_pool_

private

pointer to ParticleSetPool

TrialWaveFunction needs to know which ParticleSet object is used as an input object for the evaluations.

Definition at line 103 of file WaveFunctionPool.h.

Referenced by WaveFunctionPool::put().

runtime_options_

const RuntimeOptions& runtime_options_

private

top-level runtime options from project data information

Definition at line 90 of file WaveFunctionPool.h.

Referenced by WaveFunctionPool::put().

qmcplusplus::HamiltonianPool

class qmcplusplus::HamiltonianPool

Manage a collection of QMCHamiltonian objects.

This object handles <hamiltonian> elements and functions as a builder class for QMCHamiltonian objects.

Definition at line 40 of file HamiltonianPool.h.

Inheritance diagram for HamiltonianPool:

Collaboration diagram for HamiltonianPool:

Public Types
using	PoolType = std::map< std::string, HamiltonianFactory * >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Public Member Functions
	HamiltonianPool (ParticleSetPool &pset_pool, WaveFunctionPool &psi_pool, Communicate *c, const char *aname="hamiltonian")
	HamiltonianPool (const HamiltonianPool &)=delete
HamiltonianPool &	operator= (const HamiltonianPool &)=delete
	HamiltonianPool (HamiltonianPool &&)=default
HamiltonianPool &	operator= (HamiltonianPool &&)=delete
	~HamiltonianPool ()
bool	put (xmlNodePtr cur)
bool	get (std::ostream &os) const
void	reset ()
bool	empty () const
QMCHamiltonian *	getPrimary ()
	return the pointer to the primary QMCHamiltonian More...
QMCHamiltonian *	getHamiltonian (const std::string &pname)
	return the pointer to a QMCHamiltonian with the name More...
void	setDocument (Libxml2Document *doc)
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)
Private Attributes
QMCHamiltonian *	primaryH
	pointer to the primary QMCHamiltonian More...
QMCHamiltonian *	curH
	pointer to a current QMCHamiltonian to be built. More...
ParticleSetPool &	ptcl_pool_
	pointer to ParticleSetPool More...
WaveFunctionPool &	psi_pool_
	pointer to WaveFunctionPool More...
Libxml2Document *	curDoc
	point to the working document More...
PoolType	myPool
	storage for HamiltonianFactory More...

Additional Inherited Members
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...

Member Typedef Documentation

PoolType

using PoolType = std::map<std::string, HamiltonianFactory*>

Definition at line 43 of file HamiltonianPool.h.

Constructor & Destructor Documentation

HamiltonianPool() [1/3]

HamiltonianPool	(	ParticleSetPool &	pset_pool,
		WaveFunctionPool &	psi_pool,
		Communicate *	c,
		const char *	aname = "hamiltonian"
	)

Definition at line 29 of file HamiltonianPool.cpp.

References MPIObjectBase::ClassName, and MPIObjectBase::myName.

    : MPIObjectBase(c), curH(0), ptcl_pool_(pset_pool), psi_pool_(psi_pool), curDoc(0)
{
  ClassName = "HamiltonianPool";
  myName    = aname;
}

HamiltonianPool() [2/3]

HamiltonianPool ( const HamiltonianPool &  )

delete

HamiltonianPool() [3/3]

HamiltonianPool ( HamiltonianPool &&  )

default

~HamiltonianPool()

~HamiltonianPool

(

)

Definition at line 39 of file HamiltonianPool.cpp.

References HamiltonianPool::myPool.

{
  PoolType::iterator it(myPool.begin());
  while (it != myPool.end())
  {
    delete (*it).second;
    ++it;
  }
}

Member Function Documentation

empty()

bool empty ( ) const

inline

Definition at line 59 of file HamiltonianPool.h.

References HamiltonianPool::myPool.

Referenced by qmcplusplus::TEST_CASE().

{ return myPool.empty(); }

get()

bool get

(

std::ostream &

os

)

const

Definition at line 86 of file HamiltonianPool.cpp.

References HamiltonianPool::myPool.

{
  for(auto& [name, factory] : myPool)
  {
    os << "  Hamiltonian " << name << std::endl;
    factory->getH()->get(os);
  }
  os << std::endl;
  return true;
}

getHamiltonian()

QMCHamiltonian* getHamiltonian ( const std::string &  pname )

inline

return the pointer to a QMCHamiltonian with the name

Parameters

pname

name of the QMCHamiltonian

Definition at line 71 of file HamiltonianPool.h.

References HamiltonianPool::myPool.

Referenced by qmcplusplus::TEST_CASE().

  {
    PoolType::iterator hit(myPool.find(pname));
    if (hit == myPool.end())
    {
      if (myPool.empty())
        return nullptr;
      else
        return (*(myPool.begin())).second->getH();
    }
    else
      return (*hit).second->getH();
  }

getPrimary()

QMCHamiltonian* getPrimary ( )

inline

return the pointer to the primary QMCHamiltonian

The first QMCHamiltonian is assigned to the primaryH. The last QMCHamiltonian with role="primary" will be the primaryH.

Definition at line 66 of file HamiltonianPool.h.

References HamiltonianPool::primaryH.

{ return primaryH; }

operator=() [1/2]

HamiltonianPool& operator= ( const HamiltonianPool &  )

delete

operator=() [2/2]

HamiltonianPool& operator= ( HamiltonianPool &&  )

delete

put()

bool put

(

xmlNodePtr

cur

)

Definition at line 49 of file HamiltonianPool.cpp.

References OhmmsAttributeSet::add(), HamiltonianPool::curH, ReportEngine::error(), ParticleSetPool::getParticleSet(), WaveFunctionPool::getPool(), ParticleSetPool::getPool(), MPIObjectBase::myComm, HamiltonianPool::myPool, HamiltonianPool::primaryH, HamiltonianPool::psi_pool_, HamiltonianPool::ptcl_pool_, and OhmmsAttributeSet::put().

Referenced by MinimalHamiltonianPool::make_hamWithEE(), MinimalHamiltonianPool::makeHamWithEEEI(), and qmcplusplus::TEST_CASE().

{
  ReportEngine PRE("HamiltonianPool", "put");
  std::string id("h0"), target("e"), role("extra");
  OhmmsAttributeSet hAttrib;
  hAttrib.add(id, "id");
  hAttrib.add(id, "name");
  hAttrib.add(role, "role");
  hAttrib.add(target, "target");
  hAttrib.put(cur);
  ParticleSet* qp = ptcl_pool_.getParticleSet(target);
  if (qp == 0)
  {
    //never a good thing
    PRE.error("No target particle " + target + " exists.");
    return false;
  }
  bool set2Primary = false;
  //first Hamiltonian is set to the primary Hamiltonian
  if (myPool.empty() || role == "primary")
    set2Primary = true;
  HamiltonianFactory* curH = 0;
  PoolType::iterator hit(myPool.find(id));
  if (hit == myPool.end())
  {
    curH = new HamiltonianFactory(id, *qp, ptcl_pool_.getPool(), psi_pool_.getPool(), myComm);
    curH->setName(id);
    myPool[id] = curH;
  }
  else
    curH = (*hit).second;
  bool success = curH->put(cur);
  if (set2Primary)
    primaryH = curH->getH();
  return success;
}

reset()

void reset

(

)

Definition at line 97 of file HamiltonianPool.cpp.

{}

setDocument()

void setDocument ( Libxml2Document *  doc )

inline

Definition at line 85 of file HamiltonianPool.h.

References HamiltonianPool::curDoc, and qmcplusplus::doc.

{ curDoc = doc; }

Member Data Documentation

curDoc

Libxml2Document* curDoc

private

point to the working document

Definition at line 114 of file HamiltonianPool.h.

Referenced by HamiltonianPool::setDocument().

curH

QMCHamiltonian* curH

private

pointer to a current QMCHamiltonian to be built.

Definition at line 94 of file HamiltonianPool.h.

Referenced by HamiltonianPool::put().

myPool

PoolType myPool

private

storage for HamiltonianFactory

Definition at line 117 of file HamiltonianPool.h.

Referenced by HamiltonianPool::empty(), HamiltonianPool::get(), HamiltonianPool::getHamiltonian(), HamiltonianPool::put(), and HamiltonianPool::~HamiltonianPool().

primaryH

QMCHamiltonian* primaryH

private

pointer to the primary QMCHamiltonian

Definition at line 90 of file HamiltonianPool.h.

Referenced by HamiltonianPool::getPrimary(), and HamiltonianPool::put().

psi_pool_

WaveFunctionPool& psi_pool_

private

pointer to WaveFunctionPool

For those OperatorBase that depends on TrialWaveFunction, e.g., NonLocalPPotential.

Definition at line 110 of file HamiltonianPool.h.

Referenced by HamiltonianPool::put().

ptcl_pool_

ParticleSetPool& ptcl_pool_

private

pointer to ParticleSetPool

QMCHamiltonian needs to know which ParticleSet object is used as an input object for the evaluations. Any number of ParticleSet can be used to describe a QMCHamiltonian.

Definition at line 103 of file HamiltonianPool.h.

Referenced by HamiltonianPool::put().

qmcplusplus::QMCAppBase

class qmcplusplus::QMCAppBase

Base class for QMC applications and utilities.

Definition at line 34 of file QMCAppBase.h.

Inheritance diagram for QMCAppBase:

Collaboration diagram for QMCAppBase:

Public Member Functions
	QMCAppBase ()
	constructor More...
virtual	~QMCAppBase ()
	destructor More...
bool	parse (const std::string &infile)
	parse an input file More...
void	saveXml ()
	save the xml document More...
virtual bool	validateXML ()=0
	validate the input file More...
virtual bool	execute ()=0
	execute the main function More...
const std::string &	getTitle () const
Protected Member Functions
bool	pushDocument (const std::string &infile)
	open a new document More...
void	popDocument ()
	close the current document More...
Protected Attributes
std::stack< Libxml2Document * >	xml_doc_stack_
	stack of xml document More...
ProjectData	my_project_
	project description More...
RandomNumberControl	my_random_control_
	random number controller More...

Constructor & Destructor Documentation

QMCAppBase()

QMCAppBase ( )

default

constructor

~QMCAppBase()

~QMCAppBase ( )

virtual

destructor

Definition at line 22 of file QMCAppBase.cpp.

References QMCAppBase::popDocument(), and QMCAppBase::xml_doc_stack_.

{
  while (!xml_doc_stack_.empty())
  {
    popDocument();
  }
}

Member Function Documentation

execute()

virtual bool execute ( )

pure virtual

execute the main function

Implemented in QMCMain, and QMCFiniteSize.

getTitle()

const std::string & getTitle

(

)

const

Definition at line 82 of file QMCAppBase.cpp.

References ProjectData::getTitle(), and QMCAppBase::my_project_.

{ return my_project_.getTitle(); }

parse()

bool parse

(

const std::string &

infile

)

parse an input file

Parameters

infile

file to be parsed.

Returns

true if the input file is a valid xml file

Parameters

infile

name of an input file

Returns

true, if the document is a valid xml file.

The data members m_doc and m_root point to the "current" document and root element.

Definition at line 64 of file QMCAppBase.cpp.

References qmcplusplus::app_summary(), and QMCAppBase::pushDocument().

Referenced by main(), and qmcplusplus::TEST_CASE().

{
  app_summary() << "  Input XML = " << infile << std::endl;
  return pushDocument(infile);
}

popDocument()

void popDocument ( )

protected

close the current document

Definition at line 46 of file QMCAppBase.cpp.

References QMCAppBase::xml_doc_stack_.

Referenced by QMCFiniteSize::validateXML(), QMCMain::validateXML(), and QMCAppBase::~QMCAppBase().

{
  if (!xml_doc_stack_.empty())
  //Check if the stack is empty
  {
    Libxml2Document* adoc = xml_doc_stack_.top();
    delete adoc;
    xml_doc_stack_.pop();
  }
}

pushDocument()

bool pushDocument ( const std::string &  infile )

protected

open a new document

Definition at line 30 of file QMCAppBase.cpp.

References qmcplusplus::app_error(), Libxml2Document::parse(), and QMCAppBase::xml_doc_stack_.

Referenced by QMCAppBase::parse(), QMCFiniteSize::validateXML(), and QMCMain::validateXML().

{
  Libxml2Document* adoc = new Libxml2Document();
  bool success          = adoc->parse(infile);
  if (success)
  {
    xml_doc_stack_.push(adoc);
  }
  else
  {
    app_error() << "File " << infile << " is invalid" << std::endl;
    delete adoc;
  }
  return success;
}

saveXml()

void saveXml

(

)

save the xml document

Definition at line 70 of file QMCAppBase.cpp.

References qmcplusplus::app_log(), ProjectData::currentMainRoot(), QMCAppBase::my_project_, and QMCAppBase::xml_doc_stack_.

Referenced by QMCMain::execute().

{
  if (!xml_doc_stack_.empty())
  {
    std::string newxml(my_project_.currentMainRoot());
    newxml.append(".cont.xml");
    app_log() << "\n========================================================="
              << "\n  A new xml input file : " << newxml << std::endl;
    xml_doc_stack_.top()->dump(newxml);
  }
}

validateXML()

virtual bool validateXML ( )

pure virtual

validate the input file

Implemented in QMCMain, and QMCFiniteSize.

Member Data Documentation

my_project_

ProjectData my_project_

protected

project description

Definition at line 67 of file QMCAppBase.h.

Referenced by QMCMain::execute(), QMCAppBase::getTitle(), QMCMain::QMCMain(), QMCMain::runQMC(), QMCAppBase::saveXml(), and QMCMain::validateXML().

my_random_control_

RandomNumberControl my_random_control_

protected

random number controller

Definition at line 70 of file QMCAppBase.h.

Referenced by QMCMain::execute(), and QMCMain::validateXML().

xml_doc_stack_

std::stack<Libxml2Document*> xml_doc_stack_

protected

stack of xml document

Definition at line 64 of file QMCAppBase.h.

Referenced by QMCMain::execute(), QMCAppBase::popDocument(), QMCAppBase::pushDocument(), QMCAppBase::saveXml(), QMCFiniteSize::validateXML(), QMCMain::validateXML(), and QMCAppBase::~QMCAppBase().

qmcplusplus::QMCMain

class qmcplusplus::QMCMain

Main application to perform QMC simulations.

This is a generalized QMC application which can handle multiple ParticleSet, TrialWaveFunction and QMCHamiltonian objects.

Definition at line 35 of file QMCMain.h.

Inheritance diagram for QMCMain:

Collaboration diagram for QMCMain:

Public Member Functions
	QMCMain (Communicate *c)
	~QMCMain () override
bool	validateXML () override
	validate the main document and (read the walker sets !) More...
bool	execute () override
	execute the main function More...
ParticleSetPool &	getParticlePool ()
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 Member Functions inherited from QMCAppBase
	QMCAppBase ()
	constructor More...
virtual	~QMCAppBase ()
	destructor More...
bool	parse (const std::string &infile)
	parse an input file More...
void	saveXml ()
	save the xml document More...
const std::string &	getTitle () const
Private Member Functions
bool	runQMC (xmlNodePtr cur, bool reuse)
	execute <qmc> element More...
bool	setMCWalkers (xmlXPathContextPtr cur)
	add <mcwalkerset> elements to continue a run More...
bool	processPWH (xmlNodePtr cur)
	add unique ParticleSet, TrialWaveFunction and QMCHamiltonian elements to Pool objects More...
void	executeLoop (xmlNodePtr cur)
	execute loop More...
bool	executeDebugSection (xmlNodePtr cur)
	execute <debug> element More...
bool	executeQMCSection (xmlNodePtr cur, bool reuse=false)
	execute qmc More...
bool	executeCMCSection (xmlNodePtr cur)
	execute <cmc> element More...
Private Attributes
std::unique_ptr< ParticleSetPool >	particle_set_pool_
	ParticleSet Pool. More...
std::unique_ptr< WaveFunctionPool >	psi_pool_
	TrialWaveFunction Pool. More...
std::unique_ptr< HamiltonianPool >	ham_pool_
	QMCHamiltonian Pool. More...
MCWalkerConfiguration *	qmc_system_
	current MCWalkerConfiguration More...
std::optional< EstimatorManagerInput >	estimator_manager_input_
	Global estimators defined outside of <qmc> nodes. More...
bool	first_qmc_
	flag to indicate that a qmc is the first QMC More...
std::unique_ptr< QMCDriverInterface >	last_driver_
	the last driver object. Should be in a loop only. More...
std::unique_ptr< SimpleFixedNodeBranch >	last_branch_engine_legacy_driver_
	last branch engine used by legacy drivers More...
std::vector< xmlNodePtr >	walker_set_
	xml mcwalkerset elements for output More...
std::vector< xmlNodePtr >	walker_set_in_
	xml mcwalkerset read-in elements More...
xmlNodePtr	walker_logs_xml_
	walkerlogs xml More...
xmlNodePtr	traces_xml_
	traces xml More...
std::vector< std::pair< xmlNodePtr, bool > >	qmc_action_
	qmc sections More...
xmlNodePtr	last_input_node_
	pointer to the last node of the main inputfile More...

Additional Inherited Members
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Protected Member Functions inherited from QMCAppBase
bool	pushDocument (const std::string &infile)
	open a new document More...
void	popDocument ()
	close the current document 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...
Protected Attributes inherited from QMCAppBase
std::stack< Libxml2Document * >	xml_doc_stack_
	stack of xml document More...
ProjectData	my_project_
	project description More...
RandomNumberControl	my_random_control_
	random number controller More...

Constructor & Destructor Documentation

QMCMain()

QMCMain

(

Communicate *

c

)

Definition at line 58 of file QMCMain.cpp.

References qmcplusplus::app_log(), qmcplusplus::app_summary(), OHMMS::Controller, GET_MACRO_VAL, DeviceManager::getGlobal(), qmcplusplus::getGlobalTimerManager(), Communicate::getGroupID(), DeviceManager::getNumDevices(), Communicate::getNumGroups(), DeviceManager::initializeGlobalDeviceManager(), ProjectData::isComplex(), QMCAppBase::my_project_, MPIObjectBase::myComm, Communicate::NodeComm(), OHMMS_PRECISION, omp_get_num_threads(), omp_get_thread_num(), QMCState::print_git_info_if_present(), qmcplusplus::print_mem(), QMCState::print_options(), qmcplusplus::qmc_common, and Communicate::size().

    : MPIObjectBase(c),
      QMCAppBase(),
      particle_set_pool_(std::make_unique<ParticleSetPool>(myComm)),
      psi_pool_(std::make_unique<WaveFunctionPool>(my_project_.getRuntimeOptions(), *particle_set_pool_, myComm)),
      ham_pool_(std::make_unique<HamiltonianPool>(*particle_set_pool_, *psi_pool_, myComm)),
      qmc_system_(nullptr),
      first_qmc_(true),
      walker_logs_xml_(NULL)
#if !defined(REMOVE_TRACEMANAGER)
      ,
      traces_xml_(NULL)
#endif
{
  Communicate node_comm{OHMMS::Controller->NodeComm()};
  // assign accelerators within a node
  DeviceManager::initializeGlobalDeviceManager(node_comm.rank(), node_comm.size());

  app_summary() << "================================================================\n"
                << "                        QMCPACK " << QMCPACK_VERSION_MAJOR << "." << QMCPACK_VERSION_MINOR << "."
                << QMCPACK_VERSION_PATCH << "\n"
                << "\n"
                << "          (c) Copyright 2003-2023 QMCPACK developers\n"
                << "\n"
                << "                         Please cite:\n"
                << "      J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)\n"
                << "           https://doi.org/10.1088/1361-648X/aab9c3\n"
                << "                             and\n"
                << "       P. Kent et al. J. Chem. Phys. 152 174105 (2020)\n"
                << "              https://doi.org/10.1063/5.0004860\n";
  qmc_common.print_git_info_if_present(app_summary());
  app_summary() << "================================================================\n";
  qmc_common.print_options(app_log());
  // clang-format off
  app_summary()
#if !defined(HAVE_MPI)
      << "\n  Built without MPI. Running in serial or with OMP threads." << std::endl
#endif
      << "\n  Total number of MPI ranks = " << OHMMS::Controller->size()
      << "\n  Number of MPI groups      = " << myComm->getNumGroups()
      << "\n  MPI group ID              = " << myComm->getGroupID()
      << "\n  Number of ranks in group  = " << myComm->size()
      << "\n  MPI ranks per node        = " << node_comm.size()
#if defined(ENABLE_OFFLOAD) || defined(ENABLE_CUDA) || defined(ENABLE_HIP) || defined(ENABLE_SYCL)
      << "\n  Accelerators per node     = " << DeviceManager::getGlobal().getNumDevices()
#endif
      << std::endl;
  // clang-format on

#pragma omp parallel
  {
    const int L1_tid = omp_get_thread_num();
    if (L1_tid == 0)
      app_summary() << "  OMP 1st level threads     = " << omp_get_num_threads() << std::endl;
#pragma omp parallel
    {
      const int L2_tid         = omp_get_thread_num();
      const int L2_num_threads = omp_get_num_threads();
      if (L1_tid == 0 && L2_tid == 0)
      {
        if (L2_num_threads == 1)
          app_summary() << "  OMP nested threading disabled or only 1 thread on the 2nd level" << std::endl;
        else
          app_summary() << "  OMP 2nd level threads     = " << L2_num_threads << std::endl;
      }
    }
  }
  app_summary() << "\n  Precision used in this calculation, see definitions in the manual:"
                << "\n  Base precision      = " << GET_MACRO_VAL(OHMMS_PRECISION)
                << "\n  Full precision      = " << GET_MACRO_VAL(OHMMS_PRECISION_FULL) << std::endl;

  // Record features configured in cmake or selected via command-line arguments to the printout
  app_summary() << std::endl;
#if !defined(ENABLE_OFFLOAD) && !defined(ENABLE_CUDA) && !defined(ENABLE_HIP) && !defined(ENABLE_SYCL)
  app_summary() << "  CPU only build" << std::endl;
#else // GPU case
#if defined(ENABLE_OFFLOAD)
  app_summary() << "  OpenMP target offload to accelerators build option is enabled" << std::endl;
#endif
#if defined(ENABLE_HIP)
  app_summary() << "  HIP acceleration with direct HIP source code build option is enabled" << std::endl;
#endif

#if defined(QMC_CUDA2HIP) && defined(ENABLE_CUDA)
  app_summary() << "  HIP acceleration with CUDA source code build option is enabled" << std::endl;
#elif defined(ENABLE_CUDA)
  app_summary() << "  CUDA acceleration build option is enabled" << std::endl;
#elif defined(ENABLE_SYCL)
  app_summary() << "  SYCL acceleration build option is enabled" << std::endl;
#endif
#endif // GPU case end

  if (my_project_.isComplex())
    app_summary() << "  Complex build. QMC_COMPLEX=ON" << std::endl;
  else
    app_summary() << "  Real build. QMC_COMPLEX=OFF" << std::endl;

#ifdef ENABLE_TIMERS
  app_summary() << "  Timer build option is enabled. Current timer level is "
                << getGlobalTimerManager().get_timer_threshold_string() << std::endl;
#endif
  app_summary() << std::endl;

  print_mem("when QMCPACK starts", app_summary());
  app_summary() << std::endl;
}

~QMCMain()

~QMCMain ( )

override

Definition at line 165 of file QMCMain.cpp.

References CloneManager::clearClones(), and QMCMain::last_driver_.

{
  // free last_driver before clearing P,Psi,H clones
  last_driver_.reset();
  CloneManager::clearClones();
}

Member Function Documentation

execute()

bool execute ( )

overridevirtual

execute the main function

Implements QMCAppBase.

Definition at line 172 of file QMCMain.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_error(), qmcplusplus::app_log(), Communicate::barrier(), Communicate::barrier_and_abort(), OHMMS::Controller, qmcplusplus::createGlobalTimer(), ProjectData::currentMainRoot(), QMCState::dryrun, Timer::elapsed(), ERRORMSG, QMCMain::executeCMCSection(), QMCMain::executeDebugSection(), QMCMain::executeLoop(), QMCMain::executeQMCSection(), InfoStream::flush(), QMCMain::ham_pool_, infoLog, infoSummary, RandomNumberControl::initialize(), MPIObjectBase::is_manager(), QMCMain::last_input_node_, QMCAppBase::my_project_, QMCAppBase::my_random_control_, MPIObjectBase::myComm, QMCMain::particle_set_pool_, OhmmsAttributeSet::put(), QMCMain::qmc_action_, qmcplusplus::qmc_common, QMCState::qmc_counter, qmcplusplus::run_time_manager, QMCAppBase::saveXml(), Communicate::size(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), qmcplusplus::timer_level_coarse, QMCMain::validateXML(), QMCMain::walker_set_, and QMCAppBase::xml_doc_stack_.

{
  Timer t0;
  if (xml_doc_stack_.empty())
  {
    ERRORMSG("No valid input file exists! Aborting QMCMain::execute")
    return false;
  }

  std::string simulationType = "realspaceQMC";
  { // mmorales: is this necessary??? Don't want to leave xmlNodes lying around unused
    xmlNodePtr cur = xml_doc_stack_.top()->getRoot();
    OhmmsAttributeSet simType;
    simType.add(simulationType, "type");
    simType.add(simulationType, "name");
    simType.add(simulationType, "method");
    simType.put(cur);
  }

#ifdef BUILD_AFQMC
  if (simulationType == "afqmc")
  {
    ScopedTimer t2_scope(createGlobalTimer("Total", timer_level_coarse));
    app_log() << std::endl
              << "/*************************************************\n"
              << " ********  This is an AFQMC calculation   ********\n"
              << " *************************************************" << std::endl;
    xmlNodePtr cur = xml_doc_stack_.top()->getRoot();

    xmlXPathContextPtr m_context = xml_doc_stack_.top()->getXPathContext();
    //initialize the random number generator
    xmlNodePtr rptr = my_random_control_.initialize(m_context);

    auto world = boost::mpi3::environment::get_world_instance();
    afqmc::AFQMCFactory afqmc_fac(world);
    if (!afqmc_fac.parse(cur))
    {
      app_log() << " Error in AFQMCFactory::parse() ." << std::endl;
      return false;
    }
    cur = xml_doc_stack_.top()->getRoot();
    return afqmc_fac.execute(cur);
  }
#else
  if (simulationType == "afqmc")
  {
    app_error() << " Executable not compiled with AFQMC. Recompile with BUILD_AFQMC set to 1." << std::endl;
    return false;
  }
#endif

  NewTimer& t2 = createGlobalTimer("Total", timer_level_coarse);
  t2.start();

  NewTimer& t3 = createGlobalTimer("Startup", timer_level_coarse);
  t3.start();

  //validate the input file
  bool success = validateXML();
  if (!success)
    myComm->barrier_and_abort("QMCMain::execute. Input document does not contain valid objects");

  //initialize all the instances of distance tables and evaluate them
  particle_set_pool_->reset();
  infoSummary.flush();
  infoLog.flush();
  app_log() << "  Initialization Execution time = " << std::setprecision(4) << t0.elapsed() << " secs" << std::endl;
  //write stuff
  app_log() << "=========================================================\n";
  app_log() << " Summary of QMC systems \n";
  app_log() << "=========================================================\n";
  particle_set_pool_->get(app_log());
  ham_pool_->get(app_log());
  OHMMS::Controller->barrier();
  t3.stop();
  if (qmc_common.dryrun)
  {
    app_log() << "  dryrun == 1 : Skipping all QMC and loop elements " << std::endl;
    return true;
  }
  Timer t1;
  qmc_common.qmc_counter = 0;
  for (int qa = 0; qa < qmc_action_.size(); qa++)
  {
    if (run_time_manager.isStopNeeded())
      break;
    xmlNodePtr cur = qmc_action_[qa].first;
    std::string cname((const char*)cur->name);
    if (cname == "qmc" || cname == "optimize")
    {
      executeQMCSection(cur);
      qmc_common.qmc_counter++; // increase the counter
    }
    else if (cname == "loop")
    {
      qmc_common.qmc_counter = 0;
      executeLoop(cur);
      qmc_common.qmc_counter = 0;
    }
    else if (cname == "cmc")
    {
      executeCMCSection(cur);
    }
    else if (cname == "debug")
    {
      executeDebugSection(cur);
      app_log() << "  Debug is done. Skip the rest of the input " << std::endl;
      break;
    }
  }
  // free if m_qmcation owns the memory of xmlNodePtr before clearing
  for (auto& qmcactionPair : qmc_action_)
    if (!qmcactionPair.second)
      xmlFreeNode(qmcactionPair.first);

  qmc_action_.clear();
  t2.stop();
  app_log() << "  Total Execution time = " << std::setprecision(4) << t1.elapsed() << " secs" << std::endl;
  if (is_manager())
  {
    //generate multiple files
    xmlNodePtr mcptr = NULL;
    if (walker_set_.size())
      mcptr = walker_set_[0];
    //remove input mcwalkerset but one
    for (int i = 1; i < walker_set_.size(); i++)
    {
      xmlUnlinkNode(walker_set_[i]);
      xmlFreeNode(walker_set_[i]);
    }
    walker_set_.clear(); //empty the container
    std::ostringstream np_str, v_str;
    np_str << myComm->size();
    HDFVersion cur_version;
    v_str << cur_version[0] << " " << cur_version[1];
    xmlNodePtr newmcptr = xmlNewNode(NULL, (const xmlChar*)"mcwalkerset");
    xmlNewProp(newmcptr, (const xmlChar*)"fileroot", (const xmlChar*)my_project_.currentMainRoot().c_str());
    xmlNewProp(newmcptr, (const xmlChar*)"node", (const xmlChar*)"-1");
    xmlNewProp(newmcptr, (const xmlChar*)"nprocs", (const xmlChar*)np_str.str().c_str());
    xmlNewProp(newmcptr, (const xmlChar*)"version", (const xmlChar*)v_str.str().c_str());
    xmlNewProp(newmcptr, (const xmlChar*)"collected", (const xmlChar*)"yes");
    if (mcptr == NULL)
    {
      xmlAddNextSibling(last_input_node_, newmcptr);
    }
    else
    {
      xmlReplaceNode(mcptr, newmcptr);
      xmlFreeNode(mcptr);
    }
    saveXml();
  }
  return true;
}

executeCMCSection()

bool executeCMCSection ( xmlNodePtr  cur )

private

execute <cmc> element

Definition at line 712 of file QMCMain.cpp.

References qmcplusplus::abs(), OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::Units::charge::e, QMCHamiltonian::evaluate(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), ParticleSet::getTotalNum(), QMCMain::ham_pool_, qmcplusplus::makeGaussRandomWithEngine(), QMCMain::particle_set_pool_, QMCMain::psi_pool_, OhmmsAttributeSet::put(), QMCMain::qmc_system_, ParticleSet::R, Random, QMCHamiltonian::sizeOfObservables(), ParticleSet::update(), and QMCHamiltonian::updateSource().

Referenced by QMCMain::execute().

{
  bool success = true;
  std::string target("ion0");
  OhmmsAttributeSet a;
  a.add(target, "target");
  a.put(cur);

  MCWalkerConfiguration* ions   = particle_set_pool_->getWalkerSet(target);
  TrialWaveFunction* primaryPsi = psi_pool_->getPrimary();
  QMCHamiltonian* primaryH      = ham_pool_->getPrimary();

  app_log() << "QMCMain::executeCMCSection moving " << target << " by dummy move." << std::endl;

  int nat = ions->getTotalNum();
  ParticleSet::ParticlePos deltaR(nat);

  makeGaussRandomWithEngine(deltaR, Random); //generate random displacement
  qmc_system_->update();

  double logpsi1 = primaryPsi->evaluateLog(*qmc_system_);
  std::cout << "logpsi1 " << logpsi1 << std::endl;

  double eloc1 = primaryH->evaluate(*qmc_system_);
  std::cout << "Local Energy " << eloc1 << std::endl;

  for (int i = 0; i < primaryH->sizeOfObservables(); i++)
    app_log() << "  HamTest " << primaryH->getObservableName(i) << " " << primaryH->getObservable(i) << std::endl;

  for (int iat = 0; iat < nat; ++iat)
  {
    ions->R[iat] += deltaR[iat];

    ions->update(); //update position and distance table of itself
    primaryH->updateSource(*ions);

    qmc_system_->update();
    double logpsi2 = primaryPsi->evaluateLog(*qmc_system_);
    double eloc2   = primaryH->evaluate(*qmc_system_);

    std::cout << "\nION " << iat << " " << ions->R[iat] << std::endl;
    std::cout << "logpsi " << logpsi2 << std::endl;
    std::cout << "Local Energy " << eloc2 << std::endl;
    for (int i = 0; i < primaryH->sizeOfObservables(); i++)
      app_log() << "  HamTest " << primaryH->getObservableName(i) << " " << primaryH->getObservable(i) << std::endl;

    ions->R[iat] -= deltaR[iat];
    ions->update(); //update position and distance table of itself
    primaryH->updateSource(*ions);

    qmc_system_->update();
    double logpsi3 = primaryPsi->evaluateLog(*qmc_system_);
    double eloc3   = primaryH->evaluate(*qmc_system_);

    if (std::abs(eloc1 - eloc3) > 1e-12)
    {
      std::cout << "ERROR Energies are different " << std::endl;
    }
  }
  return success;
}

executeDebugSection()

bool executeDebugSection ( xmlNodePtr  cur )

private

execute <debug> element

Definition at line 687 of file QMCMain.cpp.

References qmcplusplus::app_log().

Referenced by QMCMain::execute().

{
  app_log() << "QMCMain::executeDebugSection " << std::endl;
  app_log() << "  Use this to debug new features with <debug/> in the input file " << std::endl;

  return true;
}

executeLoop()

void executeLoop ( xmlNodePtr  cur )

private

execute loop

Definition at line 327 of file QMCMain.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::app_warning(), QMCMain::executeQMCSection(), QMCMain::last_driver_, OhmmsAttributeSet::put(), qmcplusplus::qmc_common, QMCState::qmc_counter, and qmcplusplus::run_time_manager.

Referenced by QMCMain::execute().

{
  int niter = 1;
  OhmmsAttributeSet a;
  a.add(niter, "max");
  a.put(cur);
  //reset qmc_counter
  qmc_common.qmc_counter = 0;
  app_log() << "Loop execution max-interations = " << niter << std::endl;
  for (int iter = 0; iter < niter; iter++)
  {
    if (run_time_manager.isStopNeeded())
      break;
    xmlNodePtr tcur = cur->children;
    while (tcur != NULL)
    {
      std::string cname((const char*)tcur->name);
      if (cname == "qmc")
      {
        //prevent completed is set
        bool success = executeQMCSection(tcur, true);
        if (!success)
        {
          app_warning() << "  Terminated loop execution. A sub section returns false." << std::endl;
          return;
        }
        qmc_common.qmc_counter++; // increase the counter
      }
      tcur = tcur->next;
    }
  }
  // Destroy the last driver at the end of a loop with no further reuse of a driver needed.
  last_driver_.reset(nullptr);
}

executeQMCSection()

bool executeQMCSection ( xmlNodePtr  cur, bool  reuse = false  )

private

execute qmc

Parameters

cur	qmc xml node
reuse	if true, reuse the driver built from the last QMC section. This should be used by loop only.

Returns

true, if a section is successfully executed.

Definition at line 695 of file QMCMain.cpp.

References OhmmsAttributeSet::add(), QMCMain::first_qmc_, QMCMain::particle_set_pool_, OhmmsAttributeSet::put(), QMCMain::qmc_system_, QMCMain::runQMC(), and RandomNumberControl::test().

Referenced by QMCMain::execute(), and QMCMain::executeLoop().

{
  std::string target("e");
  std::string random_test("no");
  OhmmsAttributeSet a;
  a.add(target, "target");
  a.add(random_test, "testrng");
  a.put(cur);
  if (random_test == "yes")
    RandomNumberControl::test();
  if (qmc_system_ == nullptr)
    qmc_system_ = particle_set_pool_->getWalkerSet(target);
  bool success = runQMC(cur, reuse);
  first_qmc_   = false;
  return success;
}

getParticlePool()

ParticleSetPool& getParticlePool ( )

inline

Definition at line 45 of file QMCMain.h.

References QMCMain::particle_set_pool_.

{ return *particle_set_pool_; }

processPWH()

bool processPWH ( xmlNodePtr  cur )

private

add unique ParticleSet, TrialWaveFunction and QMCHamiltonian elements to Pool objects

grep basic objects and add to Pools

Parameters

cur

xml node

Returns

false, if contains qmc actions

Parameters

cur	current node

Recursive search all the xml elements with particleset, wavefunction and hamiltonian tags

Definition at line 522 of file QMCMain.cpp.

References qmcplusplus::app_log(), Communicate::barrier_and_abort(), QMCMain::estimator_manager_input_, QMCMain::ham_pool_, MPIObjectBase::myComm, QMCMain::particle_set_pool_, QMCMain::psi_pool_, and QMCMain::qmc_action_.

Referenced by QMCMain::validateXML().

{
  //return true and will be ignored
  if (cur == NULL)
    return true;
  bool inputnode = false;
  //save the root to grep @tilematrix
  xmlNodePtr cur_root = cur;
  cur                 = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    if (cname == "simulationcell")
    {
      inputnode = true;
      particle_set_pool_->readSimulationCellXML(cur);
    }
    else if (cname == "particleset")
    {
      inputnode = true;
      particle_set_pool_->put(cur);
    }
    else if (cname == "wavefunction")
    {
      inputnode = true;
      psi_pool_->put(cur);
    }
    else if (cname == "hamiltonian")
    {
      inputnode = true;
      ham_pool_->put(cur);
    }
    else if (cname == "estimators")
    {
      inputnode = true;
      try
      {
        if (estimator_manager_input_)
          throw UniformCommunicateError(
              "QMCMain::validateXML. Illegal Input, only one global <estimators> node is permitted");
        estimator_manager_input_ = std::optional<EstimatorManagerInput>(std::in_place, cur);
      }
      catch (const UniformCommunicateError& ue)
      {
        myComm->barrier_and_abort(ue.what());
      }
    }
    else
    //add to m_qmcaction
    {
      qmc_action_.push_back(std::pair<xmlNodePtr, bool>(xmlCopyNode(cur, 1), false));
    }
    cur = cur->next;
  }
  //flush
  app_log().flush();
  return inputnode;
}

runQMC()

bool runQMC ( xmlNodePtr  cur, bool  reuse  )

private

execute <qmc> element

prepare for a QMC run

Parameters

cur	qmc xml node
reuse	if true, reuse the driver built from the last QMC section. This should be used by loop only.

Ye: I think this can be merged with executeQMCSection

Parameters

cur	qmc element
reuse	if true, the current call is from a loop

Returns

true, if a valid QMCDriver is set.

Definition at line 586 of file QMCMain.cpp.

References ProjectData::advance(), qmcplusplus::app_log(), QMCDriverFactory::DriverAssemblyState::append_run, Communicate::barrier_and_abort(), qmcplusplus::createGlobalTimer(), QMCDriverFactory::createQMCDriver(), ProjectData::currentMainRoot(), Timer::elapsed(), QMCMain::estimator_manager_input_, QMCMain::first_qmc_, InfoStream::flush(), QMCMain::ham_pool_, infoLog, infoSummary, QMCMain::last_branch_engine_legacy_driver_, QMCMain::last_driver_, QMCAppBase::my_project_, MPIObjectBase::myComm, QMCMain::particle_set_pool_, QMCMain::psi_pool_, QMCMain::qmc_system_, QMCDriverFactory::readSection(), qmcplusplus::timer_level_coarse, QMCMain::traces_xml_, QMCMain::walker_logs_xml_, and QMCMain::walker_set_in_.

Referenced by QMCMain::executeQMCSection().

{
  std::unique_ptr<QMCDriverInterface> qmc_driver;
  bool append_run = false;

  if (reuse && last_driver_)
    qmc_driver = std::move(last_driver_);
  else
  {
    QMCDriverFactory driver_factory(my_project_);
    try
    {
      QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(cur);
      qmc_driver = driver_factory.createQMCDriver(cur, das, estimator_manager_input_, *qmc_system_, *particle_set_pool_,
                                                  *psi_pool_, *ham_pool_, myComm);
      append_run = das.append_run;
    }
    catch (const UniformCommunicateError& ue)
    {
      myComm->barrier_and_abort(ue.what());
    }
  }

  if (qmc_driver)
  {
    if (last_branch_engine_legacy_driver_)
    {
      last_branch_engine_legacy_driver_->resetRun(cur);
      qmc_driver->setBranchEngine(std::move(last_branch_engine_legacy_driver_));
    }

    //advance the project id
    //if it is NOT the first qmc node and qmc/@append!='yes'
    if (!first_qmc_ && !append_run)
      my_project_.advance();

    qmc_driver->setStatus(my_project_.currentMainRoot(), "", append_run);
    // PD:
    // Q: How does walker_set_in end up being non empty?
    // A: Anytime that we aren't doing a restart.
    // So put walkers is an exceptional call. This code does not tell a useful
    // story of a QMCDriver's life.
    qmc_driver->putWalkers(walker_set_in_);
#if !defined(REMOVE_TRACEMANAGER)
    qmc_driver->putTraces(traces_xml_);
#endif
    qmc_driver->putWalkerLogs(walker_logs_xml_);
    {
      ScopedTimer qmc_run_timer(createGlobalTimer(qmc_driver->getEngineName(), timer_level_coarse));
      Timer process_and_run;
      qmc_driver->process(cur);
      infoSummary.flush();
      infoLog.flush();

      qmc_driver->run();
      app_log() << "  " << qmc_driver->getEngineName() << " Execution time = " << std::setprecision(4)
                << process_and_run.elapsed() << " secs" << std::endl;
    }
    // transfer the states of a driver before its destruction
    last_branch_engine_legacy_driver_ = qmc_driver->getBranchEngine();
    // save the driver in a driver loop
    if (reuse)
      last_driver_ = std::move(qmc_driver);
    return true;
  }
  else
  {
    // Ye: in which case, the code hits this?
    return false;
  }
}

setMCWalkers()

bool setMCWalkers ( xmlXPathContextPtr  context_ )

private

add <mcwalkerset> elements to continue a run

Reads walkers sets from the restart file during XML validation.

TODO: Move this, it is not a concern of QMCMain

Definition at line 663 of file QMCMain.cpp.

References OhmmsAttributeSet::add(), MPIObjectBase::myComm, OhmmsAttributeSet::put(), RandomNumberControl::read(), OhmmsXPathObject::size(), QMCMain::walker_set_, and QMCMain::walker_set_in_.

Referenced by QMCMain::validateXML().

{
  OhmmsXPathObject result("/simulation/mcwalkerset", context_);
  for (int iconf = 0; iconf < result.size(); iconf++)
  {
    xmlNodePtr mc_ptr = result[iconf];
    walker_set_.push_back(mc_ptr);
    walker_set_in_.push_back(mc_ptr);
  }
  //use the last mcwalkerset to initialize random numbers if possible
  if (result.size())
  {
    std::string fname;
    OhmmsAttributeSet a;
    a.add(fname, "fileroot");
    a.add(fname, "href");
    a.add(fname, "src");
    a.put(result[result.size() - 1]);
    if (fname.size())
      RandomNumberControl::read(fname, myComm);
  }
  return true;
}

validateXML()

bool validateXML ( )

overridevirtual

validate the main document and (read the walker sets !)

Returns

false, if any of the basic objects is not properly created.

Current xml schema is changing. Instead validating the input file, we use xpath to create necessary objects. The order follows

• project: determine the simulation title and sequence
• random: initialize random number generator
• particleset: create all the particleset
• wavefunction: create wavefunctions
• hamiltonian: create hamiltonians Finally, if /simulation/mcwalkerset exists, read the configurations from the external files. TODO: Move this out of what should be a stateless call

Implements QMCAppBase.

Definition at line 376 of file QMCMain.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::app_summary(), qmcplusplus::app_warning(), Communicate::barrier_and_abort(), OhmmsXPathObject::empty(), ProjectData::get(), getXMLAttributeValue(), qmcplusplus::ham, QMCMain::ham_pool_, RandomNumberControl::initialize(), QMCMain::last_input_node_, QMCAppBase::my_project_, QMCAppBase::my_random_control_, MPIObjectBase::myComm, QMCMain::particle_set_pool_, QMCAppBase::popDocument(), QMCMain::processPWH(), QMCMain::psi_pool_, QMCAppBase::pushDocument(), InitMolecularSystem::put(), OhmmsAttributeSet::put(), ProjectData::put(), QMCMain::qmc_action_, qmcplusplus::qmc_common, ProjectData::reset(), ProjectData::setCommunicator(), QMCMain::setMCWalkers(), QMCHamiltonian::size(), QMCMain::traces_xml_, QMCState::use_density, QMCMain::walker_logs_xml_, and QMCAppBase::xml_doc_stack_.

Referenced by QMCMain::execute().

{
  xmlXPathContextPtr m_context = xml_doc_stack_.top()->getXPathContext();
  OhmmsXPathObject result("//project", m_context);
  my_project_.setCommunicator(myComm);
  if (result.empty())
  {
    app_warning() << "Project is not defined" << std::endl;
    my_project_.reset();
  }
  else
  {
    try
    {
      my_project_.put(result[0]);
    }
    catch (const UniformCommunicateError& ue)
    {
      myComm->barrier_and_abort(ue.what());
    }
  }
  app_summary() << std::endl;
  my_project_.get(app_summary());
  app_summary() << std::endl;
  OhmmsXPathObject ham("//hamiltonian", m_context);
  if (ham.empty())
  {
    qmc_common.use_density = true;
  }
  else
  {
    for (int i = 0; i < ham.size(); ++i)
    {
      xmlNodePtr cur = ham[i]->children;
      while (cur != NULL)
      {
        std::string aname = "0";
        OhmmsAttributeSet a;
        a.add(aname, "type");
        a.put(cur);
        if (aname == "mpc" || aname == "MPC")
        {
          qmc_common.use_density = true;
        }
        cur = cur->next;
      }
    }
  }
  if (qmc_common.use_density)
  {
    app_log() << "  hamiltonian has MPC. Will read density if it is found." << std::endl << std::endl;
  }

  //initialize the random number generator
  xmlNodePtr rptr = my_random_control_.initialize(m_context);
  //preserve the input order
  xmlNodePtr cur   = xml_doc_stack_.top()->getRoot()->children;
  last_input_node_ = NULL;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    bool inputnode = true;
    if (cname == "particleset")
    {
      particle_set_pool_->put(cur);
    }
    else if (cname == "wavefunction")
    {
      psi_pool_->put(cur);
    }
    else if (cname == "hamiltonian")
    {
      ham_pool_->put(cur);
    }
    else if (cname == "include")
    {
      //file is provided
      const std::string include_name(getXMLAttributeValue(cur, "href"));
      if (!include_name.empty())
      {
        bool success = pushDocument(include_name);
        if (success)
        {
          inputnode = processPWH(xml_doc_stack_.top()->getRoot());
          popDocument();
        }
        else
          myComm->barrier_and_abort("Invalid XML document");
      }
      else
        myComm->barrier_and_abort(R"(tag "include" must include an "href" attribute.)");
    }
    else if (cname == "qmcsystem")
    {
      inputnode = processPWH(cur);
    }
    else if (cname == "init")
    {
      InitMolecularSystem moinit(*particle_set_pool_);
      moinit.put(cur);
    }
#if !defined(REMOVE_TRACEMANAGER)
    else if (cname == "traces")
    {
      traces_xml_ = cur;
    }
#endif
    else if (cname == "walkerlogs")
    {
      walker_logs_xml_ = cur;
    }
    else
    {
      //everything else goes to m_qmcaction
      qmc_action_.push_back(std::pair<xmlNodePtr, bool>(cur, true));
      inputnode = false;
    }
    if (inputnode)
      last_input_node_ = cur;
    cur = cur->next;
  }

  if (particle_set_pool_->empty())
    myComm->barrier_and_abort("QMCMain::validateXML. Illegal input. Missing particleset.");

  if (psi_pool_->empty())
    myComm->barrier_and_abort("QMCMain::validateXML. Illegal input. Missing wavefunction.");

  if (ham_pool_->empty())
    myComm->barrier_and_abort("QMCMain::validateXML. Illegal input. Missing Hamiltonian.");

  //randomize any particleset with random="yes" && random_source="ion0"
  particle_set_pool_->randomize();

  setMCWalkers(m_context);

  return true;
}

Member Data Documentation

estimator_manager_input_

std::optional<EstimatorManagerInput> estimator_manager_input_

private

Global estimators defined outside of <qmc> nodes.

Definition at line 61 of file QMCMain.h.

Referenced by QMCMain::processPWH(), and QMCMain::runQMC().

first_qmc_

bool first_qmc_

private

flag to indicate that a qmc is the first QMC

Definition at line 64 of file QMCMain.h.

Referenced by QMCMain::executeQMCSection(), and QMCMain::runQMC().

ham_pool_

std::unique_ptr<HamiltonianPool> ham_pool_

private

QMCHamiltonian Pool.

Definition at line 55 of file QMCMain.h.

Referenced by QMCMain::execute(), QMCMain::executeCMCSection(), QMCMain::processPWH(), QMCMain::runQMC(), and QMCMain::validateXML().

last_branch_engine_legacy_driver_

std::unique_ptr<SimpleFixedNodeBranch> last_branch_engine_legacy_driver_

private

last branch engine used by legacy drivers

Definition at line 70 of file QMCMain.h.

Referenced by QMCMain::runQMC().

last_driver_

std::unique_ptr<QMCDriverInterface> last_driver_

private

the last driver object. Should be in a loop only.

Definition at line 67 of file QMCMain.h.

Referenced by QMCMain::executeLoop(), QMCMain::runQMC(), and QMCMain::~QMCMain().

last_input_node_

xmlNodePtr last_input_node_

private

pointer to the last node of the main inputfile

Definition at line 88 of file QMCMain.h.

Referenced by QMCMain::execute(), and QMCMain::validateXML().

particle_set_pool_

std::unique_ptr<ParticleSetPool> particle_set_pool_

private

ParticleSet Pool.

Definition at line 49 of file QMCMain.h.

Referenced by QMCMain::execute(), QMCMain::executeCMCSection(), QMCMain::executeQMCSection(), QMCMain::getParticlePool(), QMCMain::processPWH(), QMCMain::runQMC(), and QMCMain::validateXML().

psi_pool_

std::unique_ptr<WaveFunctionPool> psi_pool_

private

TrialWaveFunction Pool.

Definition at line 52 of file QMCMain.h.

Referenced by QMCMain::executeCMCSection(), QMCMain::processPWH(), QMCMain::runQMC(), and QMCMain::validateXML().

qmc_action_

std::vector<std::pair<xmlNodePtr, bool> > qmc_action_

private

qmc sections

Definition at line 85 of file QMCMain.h.

Referenced by QMCMain::execute(), QMCMain::processPWH(), and QMCMain::validateXML().

qmc_system_

MCWalkerConfiguration* qmc_system_

private

current MCWalkerConfiguration

Definition at line 58 of file QMCMain.h.

Referenced by QMCMain::executeCMCSection(), QMCMain::executeQMCSection(), and QMCMain::runQMC().

traces_xml_

xmlNodePtr traces_xml_

private

traces xml

Definition at line 82 of file QMCMain.h.

Referenced by QMCMain::runQMC(), and QMCMain::validateXML().

walker_logs_xml_

xmlNodePtr walker_logs_xml_

private

walkerlogs xml

Definition at line 79 of file QMCMain.h.

Referenced by QMCMain::runQMC(), and QMCMain::validateXML().

walker_set_

std::vector<xmlNodePtr> walker_set_

private

xml mcwalkerset elements for output

Definition at line 73 of file QMCMain.h.

Referenced by QMCMain::execute(), and QMCMain::setMCWalkers().

walker_set_in_

std::vector<xmlNodePtr> walker_set_in_

private

xml mcwalkerset read-in elements

Definition at line 76 of file QMCMain.h.

Referenced by QMCMain::runQMC(), and QMCMain::setMCWalkers().