ci_configuration2 Struct Reference

Collaboration diagram for ci_configuration2:

Public Member Functions
	ci_configuration2 ()
	ci_configuration2 (std::vector< size_t > &v)
	ci_configuration2 (const ci_configuration2 &c)
	~ci_configuration2 ()
bool	operator== (const ci_configuration2 &c) const
size_t	calculateNumOfExcitations (const ci_configuration2 &c) const
double	calculateExcitations (const ci_configuration2 &c, size_t &n, std::vector< size_t > &pos, std::vector< size_t > &ocp, std::vector< size_t > &uno) const

Public Attributes
std::vector< size_t >	occup

Detailed Description

Definition at line 25 of file ci_configuration2.h.

Constructor & Destructor Documentation

ci_configuration2() [1/3]

ci_configuration2 ( )

inline

Definition at line 30 of file ci_configuration2.h.

{}

ci_configuration2() [2/3]

ci_configuration2 ( std::vector< size_t > &  v )

inline

Definition at line 32 of file ci_configuration2.h.

: occup(v.begin(), v.end()) {}

ci_configuration2() [3/3]

ci_configuration2 ( const ci_configuration2 &  c )

inline

Definition at line 33 of file ci_configuration2.h.

: occup(c.occup) {}

~ci_configuration2()

~ci_configuration2 ( )

inline

Definition at line 35 of file ci_configuration2.h.

{}

Member Function Documentation

calculateExcitations()

double calculateExcitations ( const ci_configuration2 &  c, size_t &  n, std::vector< size_t > &  pos, std::vector< size_t > &  ocp, std::vector< size_t > &  uno  ) const

inline

Definition at line 74 of file ci_configuration2.h.

References qmcplusplus::if(), qmcplusplus::n, and ci_configuration2::occup.

Referenced by qmcplusplus::TEST_CASE().

  {
    if (occup.size() != c.occup.size())
      throw std::runtime_error("ci_configuration2::operator==() - ci_configuration2s are not compatible.");

    n = 0;
    for (size_t i = 0; i < occup.size(); i++)
      if (std::find(c.occup.begin(), c.occup.end(), occup[i]) == c.occup.end())
      {
        pos[n]   = i;
        ocp[n++] = occup[i];
      }

    if (n == 0)
      return 1.0;

    size_t cnt = 0;
    for (size_t i = 0; i < c.occup.size(); i++)
      if (std::find(occup.begin(), occup.end(), c.occup[i]) == occup.end())
        uno[cnt++] = c.occup[i];

    if (cnt != n)
      throw std::runtime_error(" Error #1 in ci_configuration2::calculateExcitations() \n");

    double res = 1.0;
    // this is needed because ci coefficients are given wrt standard ordering,
    // but by defining the determinant through excitations from a reference might change
    // the parity
    // inefficient but easy, is there a sort routine in STL that gives me the parity too???
    auto ref0(occup);
    for (size_t i = 0; i < n; i++)
      ref0[pos[i]] = uno[i];

    for (size_t i = 0; i < ref0.size(); i++)
      for (size_t k = i + 1; k < ref0.size(); k++)
        if (ref0[i] > ref0[k])
        {
          size_t q = ref0[i];
          ref0[i]  = ref0[k];
          ref0[k]  = q;
          res *= -1.0;
        }
        else if (ref0[i] == ref0[k])
          throw std::runtime_error(" Error #2 in ci_configuration2::calculateExcitations() \n");

    return res;
  }

calculateNumOfExcitations()

size_t calculateNumOfExcitations ( const ci_configuration2 &  c ) const

inline

Definition at line 52 of file ci_configuration2.h.

References qmcplusplus::n, and ci_configuration2::occup.

Referenced by qmcplusplus::TEST_CASE().

  {
    if (occup.size() != c.occup.size())
      throw std::runtime_error("ci_configuration2::operator==() - ci_configuration2s are not compatible.");

    size_t n = 0;
    for (size_t i = 0; i < occup.size(); i++)
      if (std::find(c.occup.begin(), c.occup.end(), occup[i]) == c.occup.end())
        n++;
    return n;
  }

operator==()

bool operator== ( const ci_configuration2 &  c ) const

inline

Definition at line 37 of file ci_configuration2.h.

References ci_configuration2::occup.

  {
    if (occup.size() != c.occup.size())
      throw std::runtime_error("ci_configuration2::operator==() - ci_configuration2s are not compatible.");

    for (int i = 0; i < occup.size(); i++)
      if (occup[i] != c.occup[i])
        return false;
    return true;
  }

Member Data Documentation

occup

std::vector<size_t> occup

Definition at line 28 of file ci_configuration2.h.

Referenced by ci_configuration2::calculateExcitations(), ci_configuration2::calculateNumOfExcitations(), qmcplusplus::operator<<(), and ci_configuration2::operator==().

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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_configuration2.h