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Merge pull request #4456 from williamfgc/ref-real-complex-QMCMain
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Rename QMCAppBase and QMCMain members and one ifdef QMC_COMPLEX
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@ye-luo
ye-luo authored Feb 14, 2023
2 parents 8206509 + 7c8637f commit 8ba2aaf
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Showing 5 changed files with 92 additions and 85 deletions.
18 changes: 9 additions & 9 deletions src/QMCApp/QMCAppBase.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ QMCAppBase::QMCAppBase() = default;

QMCAppBase::~QMCAppBase()
{
while (!XmlDocStack.empty())
while (!xml_doc_stack_.empty())
{
popDocument();
}
Expand All @@ -33,7 +33,7 @@ bool QMCAppBase::pushDocument(const std::string& infile)
bool success = adoc->parse(infile);
if (success)
{
XmlDocStack.push(adoc);
xml_doc_stack_.push(adoc);
}
else
{
Expand All @@ -45,12 +45,12 @@ bool QMCAppBase::pushDocument(const std::string& infile)

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

Expand All @@ -69,15 +69,15 @@ bool QMCAppBase::parse(const std::string& infile)

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

const std::string& QMCAppBase::getTitle() const { return myProject.getTitle(); }
const std::string& QMCAppBase::getTitle() const { return my_project_.getTitle(); }
} // namespace qmcplusplus
6 changes: 3 additions & 3 deletions src/QMCApp/QMCAppBase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -61,13 +61,13 @@ class QMCAppBase

protected:
///stack of xml document
std::stack<Libxml2Document*> XmlDocStack;
std::stack<Libxml2Document*> xml_doc_stack_;

///project description
ProjectData myProject;
ProjectData my_project_;

///random number controller
RandomNumberControl myRandomControl;
RandomNumberControl my_random_control_;

///open a new document
bool pushDocument(const std::string& infile);
Expand Down
113 changes: 55 additions & 58 deletions src/QMCApp/QMCMain.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ namespace qmcplusplus
QMCMain::QMCMain(Communicate* c)
: QMCMainState(c),
QMCAppBase(),
FirstQMC(true)
first_qmc_(true)
#if !defined(REMOVE_TRACEMANAGER)
,
traces_xml(NULL)
Expand Down Expand Up @@ -116,13 +116,11 @@ QMCMain::QMCMain(Communicate* c)
}
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;
<< "\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)
#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)
Expand All @@ -141,11 +139,10 @@ QMCMain::QMCMain(Communicate* c)
#endif
#endif // GPU case end

#ifdef QMC_COMPLEX
app_summary() << " Complex build. QMC_COMPLEX=ON" << std::endl;
#else
app_summary() << " Real build. QMC_COMPLEX=OFF" << std::endl;
#endif
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 "
Expand All @@ -161,23 +158,23 @@ QMCMain::QMCMain(Communicate* c)
QMCMain::~QMCMain()
{
// free last_driver before clearing P,Psi,H clones
last_driver.reset();
last_driver_.reset();
CloneManager::clearClones();
}


bool QMCMain::execute()
{
Timer t0;
if (XmlDocStack.empty())
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 = XmlDocStack.top()->getRoot();
xmlNodePtr cur = xml_doc_stack_.top()->getRoot();
OhmmsAttributeSet simType;
simType.add(simulationType, "type");
simType.add(simulationType, "name");
Expand All @@ -194,11 +191,11 @@ bool QMCMain::execute()
<< "/*************************************************\n"
<< " ******** This is an AFQMC calculation ********\n"
<< " *************************************************" << std::endl;
xmlNodePtr cur = XmlDocStack.top()->getRoot();
xmlNodePtr cur = xml_doc_stack_.top()->getRoot();

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

auto world = boost::mpi3::environment::get_world_instance();
afqmc::AFQMCFactory afqmc_fac(world);
Expand All @@ -207,7 +204,7 @@ bool QMCMain::execute()
app_log() << " Error in AFQMCFactory::parse() ." << std::endl;
return false;
}
cur = XmlDocStack.top()->getRoot();
cur = xml_doc_stack_.top()->getRoot();
return afqmc_fac.execute(cur);
}
#else
Expand Down Expand Up @@ -250,11 +247,11 @@ bool QMCMain::execute()
Timer t1;
curMethod = std::string("invalid");
qmc_common.qmc_counter = 0;
for (int qa = 0; qa < m_qmcaction.size(); qa++)
for (int qa = 0; qa < qmc_action_.size(); qa++)
{
if (run_time_manager.isStopNeeded())
break;
xmlNodePtr cur = m_qmcaction[qa].first;
xmlNodePtr cur = qmc_action_[qa].first;
std::string cname((const char*)cur->name);
if (cname == "qmc" || cname == "optimize")
{
Expand All @@ -279,32 +276,32 @@ bool QMCMain::execute()
}
}
// free if m_qmcation owns the memory of xmlNodePtr before clearing
for (auto& qmcactionPair : m_qmcaction)
for (auto& qmcactionPair : qmc_action_)
if (!qmcactionPair.second)
xmlFreeNode(qmcactionPair.first);

m_qmcaction.clear();
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 (m_walkerset.size())
mcptr = m_walkerset[0];
if (walker_set_.size())
mcptr = walker_set_[0];
//remove input mcwalkerset but one
for (int i = 1; i < m_walkerset.size(); i++)
for (int i = 1; i < walker_set_.size(); i++)
{
xmlUnlinkNode(m_walkerset[i]);
xmlFreeNode(m_walkerset[i]);
xmlUnlinkNode(walker_set_[i]);
xmlFreeNode(walker_set_[i]);
}
m_walkerset.clear(); //empty the container
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*)myProject.currentMainRoot().c_str());
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());
Expand All @@ -315,7 +312,7 @@ bool QMCMain::execute()
//#endif
if (mcptr == NULL)
{
xmlAddNextSibling(lastInputNode, newmcptr);
xmlAddNextSibling(last_input_node_, newmcptr);
}
else
{
Expand Down Expand Up @@ -359,7 +356,7 @@ void QMCMain::executeLoop(xmlNodePtr cur)
}
}
// Destroy the last driver at the end of a loop with no further reuse of a driver needed.
last_driver.reset(nullptr);
last_driver_.reset(nullptr);
}

bool QMCMain::executeQMCSection(xmlNodePtr cur, bool reuse)
Expand All @@ -375,7 +372,7 @@ bool QMCMain::executeQMCSection(xmlNodePtr cur, bool reuse)
if (qmcSystem == 0)
qmcSystem = ptclPool->getWalkerSet(target);
bool success = runQMC(cur, reuse);
FirstQMC = false;
first_qmc_ = false;
return success;
}

Expand All @@ -395,27 +392,27 @@ bool QMCMain::executeQMCSection(xmlNodePtr cur, bool reuse)
*/
bool QMCMain::validateXML()
{
xmlXPathContextPtr m_context = XmlDocStack.top()->getXPathContext();
xmlXPathContextPtr m_context = xml_doc_stack_.top()->getXPathContext();
OhmmsXPathObject result("//project", m_context);
myProject.setCommunicator(myComm);
my_project_.setCommunicator(myComm);
if (result.empty())
{
app_warning() << "Project is not defined" << std::endl;
myProject.reset();
my_project_.reset();
}
else
{
try
{
myProject.put(result[0]);
my_project_.put(result[0]);
}
catch (const UniformCommunicateError& ue)
{
myComm->barrier_and_abort(ue.what());
}
}
app_summary() << std::endl;
myProject.get(app_summary());
my_project_.get(app_summary());
app_summary() << std::endl;
OhmmsXPathObject ham("//hamiltonian", m_context);
if (ham.empty())
Expand Down Expand Up @@ -447,10 +444,10 @@ bool QMCMain::validateXML()
}

//initialize the random number generator
xmlNodePtr rptr = myRandomControl.initialize(m_context);
xmlNodePtr rptr = my_random_control_.initialize(m_context);
//preserve the input order
xmlNodePtr cur = XmlDocStack.top()->getRoot()->children;
lastInputNode = NULL;
xmlNodePtr cur = xml_doc_stack_.top()->getRoot()->children;
last_input_node_ = NULL;
while (cur != NULL)
{
std::string cname((const char*)cur->name);
Expand All @@ -476,7 +473,7 @@ bool QMCMain::validateXML()
bool success = pushDocument(include_name);
if (success)
{
inputnode = processPWH(XmlDocStack.top()->getRoot());
inputnode = processPWH(xml_doc_stack_.top()->getRoot());
popDocument();
}
else
Expand All @@ -503,11 +500,11 @@ bool QMCMain::validateXML()
else
{
//everything else goes to m_qmcaction
m_qmcaction.push_back(std::pair<xmlNodePtr, bool>(cur, true));
qmc_action_.push_back(std::pair<xmlNodePtr, bool>(cur, true));
inputnode = false;
}
if (inputnode)
lastInputNode = cur;
last_input_node_ = cur;
cur = cur->next;
}

Expand Down Expand Up @@ -585,7 +582,7 @@ bool QMCMain::processPWH(xmlNodePtr cur)
else
//add to m_qmcaction
{
m_qmcaction.push_back(std::pair<xmlNodePtr, bool>(xmlCopyNode(cur, 1), false));
qmc_action_.push_back(std::pair<xmlNodePtr, bool>(xmlCopyNode(cur, 1), false));
}
cur = cur->next;
}
Expand All @@ -604,11 +601,11 @@ bool QMCMain::runQMC(xmlNodePtr cur, bool reuse)
std::unique_ptr<QMCDriverInterface> qmc_driver;
bool append_run = false;

if (reuse && last_driver)
qmc_driver = std::move(last_driver);
if (reuse && last_driver_)
qmc_driver = std::move(last_driver_);
else
{
QMCDriverFactory driver_factory(myProject);
QMCDriverFactory driver_factory(my_project_);
try
{
QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(cur);
Expand All @@ -624,24 +621,24 @@ bool QMCMain::runQMC(xmlNodePtr cur, bool reuse)

if (qmc_driver)
{
if (last_branch_engine_legacy_driver)
if (last_branch_engine_legacy_driver_)
{
last_branch_engine_legacy_driver->resetRun(cur);
qmc_driver->setBranchEngine(std::move(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 (!FirstQMC && !append_run)
myProject.advance();
if (!first_qmc_ && !append_run)
my_project_.advance();

qmc_driver->setStatus(myProject.currentMainRoot(), "", append_run);
qmc_driver->setStatus(my_project_.currentMainRoot(), "", append_run);
// PD:
// Q: How does m_walkerset_in end up being non empty?
// 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(m_walkerset_in);
qmc_driver->putWalkers(walker_set_in_);
#if !defined(REMOVE_TRACEMANAGER)
qmc_driver->putTraces(traces_xml);
#endif
Expand All @@ -652,10 +649,10 @@ bool QMCMain::runQMC(xmlNodePtr cur, bool reuse)
qmc_driver->run();
app_log() << " QMC Execution time = " << std::setprecision(4) << qmcTimer.elapsed() << " secs" << std::endl;
// transfer the states of a driver before its destruction
last_branch_engine_legacy_driver = qmc_driver->getBranchEngine();
last_branch_engine_legacy_driver_ = qmc_driver->getBranchEngine();
// save the driver in a driver loop
if (reuse)
last_driver = std::move(qmc_driver);
last_driver_ = std::move(qmc_driver);
return true;
}
else
Expand All @@ -676,8 +673,8 @@ bool QMCMain::setMCWalkers(xmlXPathContextPtr context_)
for (int iconf = 0; iconf < result.size(); iconf++)
{
xmlNodePtr mc_ptr = result[iconf];
m_walkerset.push_back(mc_ptr);
m_walkerset_in.push_back(mc_ptr);
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())
Expand Down
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