LPQHI_BasisClass Class Reference

Locally Piecewise Quintic Hermite Interpolant. More...

Inheritance diagram for LPQHI_BasisClass:

Collaboration diagram for LPQHI_BasisClass:

Public Member Functions
std::complex< double >	Eplus (int i, double k, int n)
	The following are helpers to calculate the Fourier transform of the basis functions. More...
std::complex< double >	Eminus (int i, double k, int n)
double	Dplus (int i, double k, int n)
double	Dminus (int i, double k, int n)
std::complex< double >	dEplus_dk (int i, double k, int n)
std::complex< double >	dEminus_dk (int i, double k, int n)
double	dDplus_dk (int i, double k, int n)
double	dDminus_dk (int i, double k, int n)
double	GetDelta ()
void	SetNumKnots (int n)
void	Set_rc (double rc)
	Set the cutoff radius. More...
int	NumElements ()
	Returns the number of basis elements. More...
double	h (int n, double r)
	Returns the basis element n evaluated in real space at r. More...
double	c (int n, double k)
	Returns the basis element n evaluated in k space at k. More...
double	dc_dk (int n, double k)
	LPQHI_BasisClass ()
Public Member Functions inherited from BasisClass
double	Get_rc ()
void	SetBox (TinyVector< double, 3 > box)
TinyVector< double, 3 >	GetBox ()
double	c_numerical (int n, double k)
	BasisClass ()
	This returns the coefficient of the nth basis function. More...

Public Attributes
int	NumKnots
	public is HACK More...
double	delta
double	deltaInv
TinyMatrix< double, 3, 6 >	S
Array< double, 1 >	tvec
Public Attributes inherited from BasisClass
double	r_c
TinyVector< double, 3 >	Box
double	Omega

Detailed Description

Locally Piecewise Quintic Hermite Interpolant.

Definition at line 91 of file OptimizedBreakup.h.

Constructor & Destructor Documentation

LPQHI_BasisClass()

LPQHI_BasisClass ( )

inline

Definition at line 120 of file OptimizedBreakup.h.

References S.

                     : NumKnots(0), delta(0.0)
  {
    S = 1.0, 0.0, 0.0, -10.0, 15.0, -6.0, 0.0, 1.0, 0.0, -6.0, 8.0, -3.0, 0.0, 0.0, 0.5, -1.5, 1.5, -0.5;
  }

Member Function Documentation

c()

double c ( int  n, double  k  )

virtual

Returns the basis element n evaluated in k space at k.

Implements BasisClass.

dc_dk()

double dc_dk ( int  n, double  k  )

virtual

Implements BasisClass.

dDminus_dk()

double dDminus_dk ( int  i, double  k, int  n  )

inline

Definition at line 244 of file OptimizedBreakup.h.

References delta, dEminus_dk(), Eminus(), qmcplusplus::n, and BasisClass::Omega.

{
  std::complex<double> eye(0.0, 1.0);
  std::complex<double> Z1  = Eminus(i, k, n + 1);
  std::complex<double> dZ1 = dEminus_dk(i, k, n + 1);
  std::complex<double> Z2  = Eminus(i, k, n);
  std::complex<double> dZ2 = dEminus_dk(i, k, n);
  return 4.0 * M_PI / (k * k * Omega) * (delta * Z1.imag() + i * delta * Z2.imag()) -
      4.0 * M_PI / (k * Omega) * (delta * dZ1.imag() + i * delta * dZ2.imag());
}

dDplus_dk()

double dDplus_dk ( int  i, double  k, int  n  )

inline

Definition at line 225 of file OptimizedBreakup.h.

References delta, dEplus_dk(), Eplus(), qmcplusplus::n, and BasisClass::Omega.

{
  std::complex<double> eye(0.0, 1.0);
  std::complex<double> Z1  = Eplus(i, k, n + 1);
  std::complex<double> Z2  = Eplus(i, k, n);
  std::complex<double> dZ1 = dEplus_dk(i, k, n + 1);
  std::complex<double> dZ2 = dEplus_dk(i, k, n);
  return -4.0 * M_PI / (k * k * Omega) * (delta * Z1.imag() + i * delta * Z2.imag()) +
      4.0 * M_PI / (k * Omega) * (delta * dZ1.imag() + i * delta * dZ2.imag());
}

dEminus_dk()

std::complex< double > dEminus_dk ( int  i, double  k, int  n  )

inline

Definition at line 191 of file OptimizedBreakup.h.

References qmcplusplus::cos(), delta, Eminus(), qmcplusplus::n, sign(), and qmcplusplus::sin().

Referenced by dDminus_dk().

{
  std::complex<double> eye(0.0, 1.0);

  if (n == 0)
  {
    std::complex<double> e1(cos(k * delta) - 1.0, -sin(k * delta));
    std::complex<double> de1(-delta * sin(k * delta), -delta * cos(k * delta));
    std::complex<double> e2(cos(k * delta * i), sin(k * delta * i));
    std::complex<double> de2(-delta * i * sin(k * delta * i), delta * i * cos(k * delta * i));
    return ((eye / (k * k)) * e1 * e2 - (eye / k) * (de1 * e2 + e1 * de2));
  }
  else
  {
    std::complex<double> t1, t2, dt1, dt2;
    double sign = (n & 1) ? -1.0 : 1.0;
    t1          = sign * std::complex<double>(cos(k * delta * (i - 1)), sin(k * delta * (i - 1)));
    dt1         = sign *
        std::complex<double>(-delta * (i - 1) * sin(k * delta * (i - 1)), delta * (i - 1) * cos(k * delta * (i - 1)));
    t2  = -(double)n / delta * Eminus(i, k, n - 1);
    dt2 = -(double)n / delta * dEminus_dk(i, k, n - 1);
    return ((eye / (k * k)) * (t1 + t2) - (eye / k) * (dt1 + dt2));
  }
}

dEplus_dk()

std::complex< double > dEplus_dk ( int  i, double  k, int  n  )

inline

Definition at line 147 of file OptimizedBreakup.h.

References qmcplusplus::cos(), delta, Eplus(), qmcplusplus::n, sign(), and qmcplusplus::sin().

Referenced by dDplus_dk().

{
  std::complex<double> eye(0.0, 1.0);

  if (n == 0)
  {
    std::complex<double> e1(cos(k * delta) - 1.0, sin(k * delta));
    std::complex<double> de1(-delta * sin(k * delta), delta * cos(k * delta));
    std::complex<double> e2(cos(k * delta * i), sin(k * delta * i));
    std::complex<double> de2(-delta * i * sin(k * delta * i), delta * i * cos(k * delta * i));
    return ((eye / (k * k)) * e1 * e2 - (eye / k) * (de1 * e2 + e1 * de2));
  }
  else
  {
    std::complex<double> t1, t2, dt1, dt2;
    double sign = 1.0;
    t1          = std::complex<double>(cos(k * delta * (i + 1)), sin(k * delta * (i + 1)));
    dt1 = std::complex<double>(-delta * (i + 1) * sin(k * delta * (i + 1)), delta * (i + 1) * cos(k * delta * (i + 1)));
    t2  = -(double)n / delta * Eplus(i, k, n - 1);
    dt2 = -(double)n / delta * dEplus_dk(i, k, n - 1);
    return ((eye / (k * k)) * (t1 + t2) - (eye / k) * (dt1 + dt2));
  }
}

Dminus()

double Dminus ( int  i, double  k, int  n  )

inline

Definition at line 236 of file OptimizedBreakup.h.

References delta, Eminus(), qmcplusplus::n, and BasisClass::Omega.

{
  std::complex<double> eye(0.0, 1.0);
  std::complex<double> Z1 = Eminus(i, k, n + 1);
  std::complex<double> Z2 = Eminus(i, k, n);
  return -4.0 * M_PI / (k * Omega) * (delta * Z1.imag() + i * delta * Z2.imag());
}

Dplus()

double Dplus ( int  i, double  k, int  n  )

inline

Definition at line 217 of file OptimizedBreakup.h.

References delta, Eplus(), qmcplusplus::n, and BasisClass::Omega.

{
  std::complex<double> eye(0.0, 1.0);
  std::complex<double> Z1 = Eplus(i, k, n + 1);
  std::complex<double> Z2 = Eplus(i, k, n);
  return 4.0 * M_PI / (k * Omega) * (delta * Z1.imag() + i * delta * Z2.imag());
}

Eminus()

std::complex< double > Eminus ( int  i, double  k, int  n  )

inline

Definition at line 171 of file OptimizedBreakup.h.

References qmcplusplus::cos(), delta, qmcplusplus::n, sign(), and qmcplusplus::sin().

Referenced by dDminus_dk(), dEminus_dk(), and Dminus().

{
  std::complex<double> eye(0.0, 1.0);

  if (n == 0)
  {
    std::complex<double> e1(cos(k * delta) - 1.0, -sin(k * delta));
    std::complex<double> e2(cos(k * delta * i), sin(k * delta * i));
    return (-(eye / k) * e1 * e2);
  }
  else
  {
    std::complex<double> t1, t2;
    double sign = (n & 1) ? -1.0 : 1.0;
    t1          = sign * std::complex<double>(cos(k * delta * (i - 1)), sin(k * delta * (i - 1)));
    t2          = -(double)n / delta * Eminus(i, k, n - 1);
    return (-(eye / k) * (t1 + t2));
  }
}

Eplus()

std::complex< double > Eplus ( int  i, double  k, int  n  )

inline

The following are helpers to calculate the Fourier transform of the basis functions.

Definition at line 126 of file OptimizedBreakup.h.

References qmcplusplus::cos(), delta, qmcplusplus::n, sign(), and qmcplusplus::sin().

Referenced by dDplus_dk(), dEplus_dk(), and Dplus().

{
  std::complex<double> eye(0.0, 1.0);

  if (n == 0)
  {
    std::complex<double> e1(cos(k * delta) - 1.0, sin(k * delta));
    std::complex<double> e2(cos(k * delta * i), sin(k * delta * i));
    return (-(eye / k) * e1 * e2);
  }
  else
  {
    std::complex<double> t1, t2;
    double sign = 1.0;
    t1          = std::complex<double>(cos(k * delta * (i + 1)), sin(k * delta * (i + 1)));
    t2          = -(double)n / delta * Eplus(i, k, n - 1);
    ;
    return (-(eye / k) * (t1 + t2));
  }
}

GetDelta()

double GetDelta ( )

inline

Definition at line 112 of file OptimizedBreakup.h.

References delta.

{ return delta; }

h()

double h ( int  n, double  r  )

virtual

Returns the basis element n evaluated in real space at r.

Implements BasisClass.

NumElements()

int NumElements ( )

virtual

Returns the number of basis elements.

Implements BasisClass.

Set_rc()

void Set_rc ( double  rc )

virtual

Set the cutoff radius.

Implements BasisClass.

SetNumKnots()

void SetNumKnots

(

int

n

)

Member Data Documentation

delta

double delta

Definition at line 97 of file OptimizedBreakup.h.

Referenced by dDminus_dk(), dDplus_dk(), dEminus_dk(), dEplus_dk(), Dminus(), Dplus(), Eminus(), Eplus(), and GetDelta().

deltaInv

double deltaInv

Definition at line 97 of file OptimizedBreakup.h.

NumKnots

int NumKnots

public is HACK

Definition at line 96 of file OptimizedBreakup.h.

S

TinyMatrix<double, 3, 6> S

Definition at line 98 of file OptimizedBreakup.h.

Referenced by LPQHI_BasisClass().

tvec

Array<double, 1> tvec

Definition at line 109 of file OptimizedBreakup.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/QMCTools/ppconvert/src/common/OptimizedBreakup.h