ComplexExpFitClass< M > Class Template Reference

Collaboration diagram for ComplexExpFitClass< M >:

Public Member Functions
void	Fit (std::vector< double > &r, std::vector< std::complex< double >> &u)
void	FitCusp (std::vector< double > &r, std::vector< std::complex< double >> &u, double cusp)
void	eval (double r, std::complex< double > &u)
void	eval (double r, std::complex< double > &u, std::complex< double > &du, std::complex< double > &d2u)

Private Attributes
TinyVector< std::complex< double >, M >	Coefs
TinyVector< std::complex< double >, M >	dCoefs
TinyVector< std::complex< double >, M >	d2Coefs
double	realSign
double	imagSign

Detailed Description

template<int M>
class qmcplusplus::ComplexExpFitClass< M >

Definition at line 28 of file ExpFitClass.h.

Member Function Documentation

eval() [1/2]

void eval ( double  r, std::complex< double > &  u  )

inline

Definition at line 255 of file ExpFitClass.h.

References qmcplusplus::exp().

{
  double r2j             = 1.0;
  std::complex<double> P = std::complex<double>();
  for (int j = 0; j < M; j++)
  {
    P += Coefs[j] * r2j;
    r2j *= r;
  }
  u = std::complex<double>(realSign * std::exp(P.real()), imagSign * std::exp(P.imag()));
}

eval() [2/2]

void eval ( double  r, std::complex< double > &  u, std::complex< double > &  du, std::complex< double > &  d2u  )

inline

Definition at line 268 of file ExpFitClass.h.

References qmcplusplus::exp().

{
  double r2j = 1.0;
  std::complex<double> P, dP, d2P;
  P = dP = d2P = std::complex<double>();
  for (int j = 0; j < M; j++)
  {
    P   += Coefs[j] * r2j;
    dP  += dCoefs[j] * r2j;
    d2P += d2Coefs[j] * r2j;
    r2j *= r;
  }
  u   = std::complex<double>(realSign * std::exp(P.real()), imagSign * std::exp(P.imag()));
  du  = std::complex<double>(dP.real() * u.real(), dP.imag() * u.imag());
  d2u = std::complex<double>((d2P.real() + dP.real() * dP.real()) * u.real(),
                             (d2P.imag() + dP.imag() * dP.imag()) * u.imag());
  //u.real()   = realSign * std::exp (P.real());
  //du.real()  = dP.real() * u.real();
  //d2u.real() = (d2P.real() + dP.real()*dP.real())*u.real();
  //u.imag()   = imagSign * std::exp (P.imag());
  //du.imag()  = dP.imag() * u.imag();
  //d2u.imag() = (d2P.imag() + dP.imag()*dP.imag())*u.imag();
}

Fit()

void Fit ( std::vector< double > &  r, std::vector< std::complex< double >> &  u  )

inline

Definition at line 231 of file ExpFitClass.h.

References ExpFitClass< M >::Coefs, ExpFitClass< M >::d2Coefs, ExpFitClass< M >::dCoefs, ExpFitClass< M >::Fit(), qmcplusplus::imag(), qmcplusplus::Units::force::N, qmcplusplus::real(), and ExpFitClass< M >::sign.

{
  int N = u.size();
  ExpFitClass<M> realFit, imagFit;
  std::vector<double> realVals(N), imagVals(N);
  for (int i = 0; i < N; i++)
  {
    realVals[i] = real(u[i]);
    imagVals[i] = imag(u[i]);
  }
  realFit.Fit(r, realVals);
  imagFit.Fit(r, imagVals);
  realSign = realFit.sign;
  imagSign = imagFit.sign;
  for (int i = 0; i < M; i++)
  {
    Coefs[i]   = std::complex<double>(realFit.Coefs[i], imagFit.Coefs[i]);
    dCoefs[i]  = std::complex<double>(realFit.dCoefs[i], imagFit.dCoefs[i]);
    d2Coefs[i] = std::complex<double>(realFit.d2Coefs[i], imagFit.d2Coefs[i]);
  }
}

FitCusp()

void FitCusp ( std::vector< double > &  r, std::vector< std::complex< double >> &  u, double  cusp  )

inline

Definition at line 208 of file ExpFitClass.h.

References ExpFitClass< M >::Coefs, ExpFitClass< M >::d2Coefs, ExpFitClass< M >::dCoefs, ExpFitClass< M >::FitCusp(), qmcplusplus::imag(), qmcplusplus::Units::force::N, qmcplusplus::real(), and ExpFitClass< M >::sign.

{
  int N = u.size();
  ExpFitClass<M> realFit, imagFit;
  std::vector<double> realVals(N), imagVals(N);
  for (int i = 0; i < N; i++)
  {
    realVals[i] = real(u[i]);
    imagVals[i] = imag(u[i]);
  }
  realFit.FitCusp(r, realVals, cusp);
  imagFit.FitCusp(r, imagVals, cusp);
  realSign = realFit.sign;
  imagSign = imagFit.sign;
  for (int i = 0; i < M; i++)
  {
    Coefs[i]   = std::complex<double>(realFit.Coefs[i], imagFit.Coefs[i]);
    dCoefs[i]  = std::complex<double>(realFit.dCoefs[i], imagFit.dCoefs[i]);
    d2Coefs[i] = std::complex<double>(realFit.d2Coefs[i], imagFit.d2Coefs[i]);
  }
}

Member Data Documentation

Coefs

TinyVector<std::complex<double>, M> Coefs

private

Definition at line 196 of file ExpFitClass.h.

d2Coefs

TinyVector<std::complex<double>, M> d2Coefs

private

Definition at line 196 of file ExpFitClass.h.

dCoefs

TinyVector<std::complex<double>, M> dCoefs

private

Definition at line 196 of file ExpFitClass.h.

imagSign

double imagSign

private

Definition at line 197 of file ExpFitClass.h.

realSign

double realSign

private

Definition at line 197 of file ExpFitClass.h.

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Numerics/ExpFitClass.h