ci_configuration Struct Reference

Collaboration diagram for ci_configuration:

Public Member Functions
	ci_configuration ()
	ci_configuration (std::vector< bool > &v, int n)
	ci_configuration (const ci_configuration &c)
	~ci_configuration ()
bool	operator== (const ci_configuration &c) const
bool	isSingle (const ci_configuration &c, int &rem, int &add) const
int	count () const
void	add_occupation (std::string &str)

Public Attributes
std::vector< bool >	occup
bool	taken
int	nExct

Detailed Description

Definition at line 23 of file ci_configuration.h.

Constructor & Destructor Documentation

ci_configuration() [1/3]

ci_configuration ( )

inline

Definition at line 30 of file ci_configuration.h.

: taken(false), nExct(0) {}

ci_configuration() [2/3]

ci_configuration ( std::vector< bool > &  v, int  n  )

inline

Definition at line 32 of file ci_configuration.h.

: occup(v), taken(false), nExct(n) {}

ci_configuration() [3/3]

ci_configuration ( const ci_configuration &  c )

inline

Definition at line 33 of file ci_configuration.h.

: occup(c.occup), taken(c.taken), nExct(c.nExct) {}

~ci_configuration()

~ci_configuration ( )

inline

Definition at line 35 of file ci_configuration.h.

{}

Member Function Documentation

add_occupation()

void add_occupation ( std::string &  str )

inline

Definition at line 119 of file ci_configuration.h.

References ci_configuration::occup.

  {
    int str_size = str.size();
    occup.resize(str_size);
    for (int i = 0; i < str_size; i++)
      occup[i] = str[i] - '0';
  }

count()

int count ( ) const

inline

Definition at line 110 of file ci_configuration.h.

References ci_configuration::occup.

Referenced by ci_configuration::isSingle(), and ci_configuration::operator==().

  {
    int res = 0;
    for (int i = 0; i < occup.size(); i++)
      if (occup[i])
        res++;
    return res;
  }

isSingle()

bool isSingle ( const ci_configuration &  c, int &  rem, int &  add  ) const

inline

Definition at line 70 of file ci_configuration.h.

References qmcplusplus::simd::add(), APP_ABORT, ci_configuration::count(), ci_configuration::nExct, and ci_configuration::occup.

  {
    if (c.nExct - nExct != 1)
      return false;
    if (occup.size() != c.occup.size())
    {
      APP_ABORT("ci_configuration::isSingle() - ci_configurations are not compatible.");
    }
    if (count() != c.count())
    {
      APP_ABORT(
          "ci_configuration::isSingle() - ci_configurations are not compatible. Unequal number of occupied states. ");
    }
    int nr = 0, na = 0, r = -1, a = -1;
    for (int i = 0; i < occup.size(); i++)
    {
      if (occup[i] ^ c.occup[i])
      {
        if (occup[i])
        {
          nr++;
          r = i;
        }
        else
        {
          na++;
          a = i;
        }
      }
    }
    if (na == 1 && nr == 1)
    {
      rem = r;
      add = a;
      return true;
    }
    else
      return false;
  }

operator==()

bool operator== ( const ci_configuration &  c ) const

inline

Definition at line 37 of file ci_configuration.h.

References APP_ABORT, qmcplusplus::app_log(), ci_configuration::count(), ci_configuration::nExct, and ci_configuration::occup.

  {
    if (nExct != c.nExct)
    {
      return false;
    }
    if (occup.size() != c.occup.size())
    {
      APP_ABORT("ci_configuration::operator==() - ci_configurations are not compatible.");
    }
    if (count() != c.count())
    {
      app_log() << "c0: ";
      for (int i = 0; i < occup.size(); i++)
        app_log() << occup[i];
      app_log() << std::endl << "c1: ";
      for (int i = 0; i < c.occup.size(); i++)
        app_log() << c.occup[i];
      app_log() << std::endl;
      APP_ABORT(
          "ci_configuration::operator==() - ci_configurations are not compatible. Unequal number of occupied states. ");
    }
    for (int i = 0; i < occup.size(); i++)
    {
      if (occup[i] ^ c.occup[i])
      {
        return false;
      }
    }
    return true;
  }

Member Data Documentation

nExct

int nExct

Definition at line 28 of file ci_configuration.h.

Referenced by ci_configuration::isSingle(), and ci_configuration::operator==().

occup

std::vector<bool> occup

Definition at line 26 of file ci_configuration.h.

Referenced by ci_configuration::add_occupation(), ci_configuration::count(), ci_configuration::isSingle(), qmcplusplus::operator<<(), and ci_configuration::operator==().

taken

bool taken

Definition at line 27 of file ci_configuration.h.

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/Fermion/ci_configuration.h