cubicBSpline Class Reference

Collaboration diagram for cubicBSpline:

Public Member Functions
	cubicBSpline (double rcut, double cusp_val, const std::vector< double > &coeffs)
double	getVal (double x) const
double	parmDeriv (const int ip, double x)
void	setCoeff (int i, double newcoeff)
double	getCoeff (int i) const

Private Attributes
std::vector< double >	coeffs_
std::vector< double >	knots_
const int	degree_ = 3
double	delta_
double	cusp_val_

Detailed Description

Definition at line 54 of file soecp_eval_reference.cpp.

Constructor & Destructor Documentation

cubicBSpline()

cubicBSpline ( double  rcut, double  cusp_val, const std::vector< double > &  coeffs  )

inline

Definition at line 57 of file soecp_eval_reference.cpp.

References coeffs_, copy(), cusp_val_, delta_, and knots_.

  {
    int numknots = coeffs.size();
    coeffs_.resize(numknots + 6);
    knots_.resize(numknots + 6);
    cusp_val_ = cusp_val;

    delta_     = rcut / (numknots + 1);
    coeffs_[0] = -2 * cusp_val_ * delta_ + coeffs[1];
    coeffs_[1] = coeffs[0];
    coeffs_[2] = coeffs[1];
    std::copy(coeffs.begin() + 2, coeffs.end(), coeffs_.begin() + 3);
    for (int i = 0; i < knots_.size(); i++)
      knots_[i] = (i - 3) * delta_;
  }

Member Function Documentation

getCoeff()

double getCoeff ( int  i ) const

inline

Definition at line 103 of file soecp_eval_reference.cpp.

References coeffs_.

Referenced by parmDeriv().

{ return coeffs_[i]; }

getVal()

double getVal ( double  x ) const

inline

Definition at line 73 of file soecp_eval_reference.cpp.

References bspline(), coeffs_, degree_, and knots_.

Referenced by parmDeriv(), testJastrow(), and TWF().

{ return bspline(x, knots_, coeffs_, degree_); }

parmDeriv()

double parmDeriv ( const int  ip, double  x  )

inline

Definition at line 75 of file soecp_eval_reference.cpp.

References getCoeff(), getVal(), and setCoeff().

Referenced by dratioTWF().

  {
    //changing parameter 0 means changing coefficient 1, and so on
    const int ic                           = ip + 1;
    double dp                              = 0.0001;
    std::vector<double> finite_diff_coeffs = {-1. / 60, 3. / 20, -3. / 4, 0, 3. / 4, -3. / 20, 1. / 60};
    std::vector<double> values(finite_diff_coeffs.size());
    double inital_value = getCoeff(ic);
    int offset          = (finite_diff_coeffs.size() - 1) / 2;
    for (int id = 0; id < finite_diff_coeffs.size(); id++)
    {
      double newval = inital_value + (id - offset) * dp;
      setCoeff(ic, newval);
      values[id] = getVal(x);
    }
    setCoeff(ic, inital_value);

    double deriv = 0.0;
    for (int id = 0; id < finite_diff_coeffs.size(); id++)
      deriv += finite_diff_coeffs[id] * values[id] / dp;
    return deriv;
  }

setCoeff()

void setCoeff ( int  i, double  newcoeff  )

inline

Definition at line 97 of file soecp_eval_reference.cpp.

References coeffs_, cusp_val_, and delta_.

Referenced by parmDeriv().

  {
    coeffs_[i] = newcoeff;
    if (i == 2)
      coeffs_[0] = -2 * cusp_val_ * delta_ + newcoeff;
  }

Member Data Documentation

coeffs_

std::vector<double> coeffs_

private

Definition at line 106 of file soecp_eval_reference.cpp.

Referenced by cubicBSpline(), getCoeff(), getVal(), and setCoeff().

cusp_val_

double cusp_val_

private

Definition at line 110 of file soecp_eval_reference.cpp.

Referenced by cubicBSpline(), and setCoeff().

degree_

const int degree_ = 3

private

Definition at line 108 of file soecp_eval_reference.cpp.

Referenced by getVal().

delta_

double delta_

private

Definition at line 109 of file soecp_eval_reference.cpp.

Referenced by cubicBSpline(), and setCoeff().

knots_

std::vector<double> knots_

private

Definition at line 107 of file soecp_eval_reference.cpp.

Referenced by cubicBSpline(), and getVal().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/tests/soecp_eval_reference.cpp