QMCState Struct Reference

class to definte global variables to keep track a run More...

Collaboration diagram for QMCState:

Public Member Functions
	QMCState ()
	constructor More...
void	initialize (int argc, char **argv)
	initialize options from the command-line More...
void	print_options (std::ostream &os)
	print command-line options More...
void	print_memory_change (const std::string &who, size_t before)
	print memory increase More...
void	print_git_info_if_present (std::ostream &os)
	Print git info (commit hash, etc) if project was build from git repository. More...

Public Attributes
size_t	memory_allocated {0}
	size of memory allocated in byte per MPI More...
int	qmc_counter {0}
	init for <qmc> section More...
int	mpi_groups {1}
	number of mpi groups More...
bool	use_density {false}
	true, if density is used, e.g. MPC More...
bool	dryrun {false}
	true, if it is a dryrun More...
bool	io_node {true}
	true, print out file More...

Detailed Description

class to definte global variables to keep track a run

Definition at line 26 of file qmc_common.h.

Constructor & Destructor Documentation

QMCState()

QMCState ( )

default

constructor

Member Function Documentation

initialize()

void initialize	(	int	argc,
		char **	argv
	)

initialize options from the command-line

Definition at line 28 of file qmc_common.cpp.

References OHMMS::Controller, QMCState::dryrun, Communicate::finalize(), QMCState::io_node, QMCState::print_git_info_if_present(), and Communicate::rank().

Referenced by main().

{
  io_node     = (OHMMS::Controller->rank() == 0);
  bool stopit = false;
  //going to use better option library
  int i = 1;
  while (i < argc)
  {
    std::string c(argv[i]);
    if (c.find("--dryrun") < c.size())
    {
      dryrun = true;
    }
    else if (c.find("--save_wfs") < c.size())
    {
      if (io_node)
        std::cerr << std::endl
                  << "ERROR: command line option --save_wfs has been removed."
                  << "Use save_coefs input tag as described in the manual." << std::endl;
      stopit = true;
    }
    else if (c.find("--help") < c.size())
    {
      stopit = true;
    }
    else if (c.find("--version") < c.size())
    {
      stopit = true;
    }
    else if (c.find("--vacuum") < c.size())
    {
      if (io_node)
        std::cerr << std::endl
                  << "ERROR: command line option --vacuum has been removed. "
                  << "Use vacuum input tag as described in the manual." << std::endl;
      stopit = true;
    }
    else if (c.find("--noprint") < c.size())
    { //do not print Jastrow or PP
      io_node = false;
    }
    ++i;
  }
  if (stopit && io_node)
  {
    std::cerr << std::endl
              << "QMCPACK version " << QMCPACK_VERSION_MAJOR << "." << QMCPACK_VERSION_MINOR << "."
              << QMCPACK_VERSION_PATCH << " built on " << __DATE__ << std::endl;
    print_git_info_if_present(std::cerr);
    std::cerr << std::endl << "Usage: qmcpack input [--dryrun --gpu]" << std::endl << std::endl;
  }
  if (stopit)
  {
    OHMMS::Controller->finalize();
    exit(1);
  }
}

print_git_info_if_present()

void print_git_info_if_present

(

std::ostream &

os

)

Print git info (commit hash, etc) if project was build from git repository.

Definition at line 99 of file qmc_common.cpp.

Referenced by QMCState::initialize(), and QMCMain::QMCMain().

{
#ifdef QMCPACK_GIT_BRANCH
  os << std::endl;
  os << "  Git branch: " << QMCPACK_GIT_BRANCH << std::endl;
  os << "  Last git commit: " << QMCPACK_GIT_HASH << std::endl;
  os << "  Last git commit date: " << QMCPACK_GIT_COMMIT_LAST_CHANGED << std::endl;
  os << "  Last git commit subject: " << QMCPACK_GIT_COMMIT_SUBJECT << std::endl;
#endif
}

print_memory_change()

void print_memory_change	(	const std::string &	who,
		size_t	before
	)

print memory increase

Parameters

who	the name of the class/function calling this
before	memory_allocated before calling print

Definition at line 93 of file qmc_common.cpp.

References qmcplusplus::app_log(), and QMCState::memory_allocated.

Referenced by VMC::resetRun().

{
  before = memory_allocated - before;
  app_log() << "MEMORY increase " << (before >> 20) << " MB " << who << std::endl;
}

print_options()

void print_options

(

std::ostream &

os

)

print command-line options

Definition at line 86 of file qmc_common.cpp.

References QMCState::dryrun.

Referenced by QMCMain::QMCMain().

{
  os << "  Global options " << std::endl;
  if (dryrun)
    os << "  dryrun : All QMC and loop sections will be skipped." << std::endl;
}

Member Data Documentation

dryrun

bool dryrun {false}

true, if it is a dryrun

Definition at line 37 of file qmc_common.h.

Referenced by QMCMain::execute(), QMCState::initialize(), and QMCState::print_options().

io_node

bool io_node {true}

true, print out file

Definition at line 39 of file qmc_common.h.

Referenced by kSpaceJastrowBuilder::buildComponent(), QMCState::initialize(), CloneManager::makeClones(), and ECPComponentBuilder::printECPTable().

memory_allocated

size_t memory_allocated {0}

size of memory allocated in byte per MPI

Definition at line 29 of file qmc_common.h.

Referenced by QMCState::print_memory_change(), and VMC::resetRun().

mpi_groups

int mpi_groups {1}

number of mpi groups

Definition at line 33 of file qmc_common.h.

Referenced by main(), kSpaceJastrowBuilder::outputJastrow(), ProjectData::previousRoot(), ECPComponentBuilder::printECPTable(), and ProjectData::reset().

qmc_counter

int qmc_counter {0}

init for <qmc> section

Definition at line 31 of file qmc_common.h.

Referenced by QMCMain::execute(), QMCMain::executeLoop(), VMC::put(), CSVMC::put(), and QMCDriver::putQMCInfo().

use_density

bool use_density {false}

true, if density is used, e.g. MPC

Definition at line 35 of file qmc_common.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and QMCMain::validateXML().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Utilities/qmc_common.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Utilities/qmc_common.cpp