dftefe::atoms::SphericalHarmonicFunctionsInternal Namespace Reference

Functions
double	Rlm (const int l, const int m)
double	Plm (const int l, const int m, const double x)
double	dPlmDTheta (const int l, const int m, const double theta)
double	d2PlmDTheta2 (const int l, const int m, const double theta)
void	readLegendreOutput (const std::string &filename, std::vector< double > &readTheta, std::vector< std::vector< std::vector< double > > > &data, int &lMax)

Function Documentation

d2PlmDTheta2()

double dftefe::atoms::SphericalHarmonicFunctionsInternal::d2PlmDTheta2	(	const int	l,
		const int	m,
		const double	theta
	)

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dPlmDTheta()

double dftefe::atoms::SphericalHarmonicFunctionsInternal::dPlmDTheta	(	const int	l,
		const int	m,
		const double	theta
	)

  double
  Plm(const int l, const int m, const double x)
  {
    if (std::abs(m) > l)
      return 0.0;
    else

NOTE: Multiplies by {-1}^m to remove the implicit Condon-Shortley factor in the associated legendre polynomial implementation of boost This is done to be consistent with the QChem's implementation return pow(-1.0, m) * boost::math::legendre_p(l, m, x); }

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Plm()

double dftefe::atoms::SphericalHarmonicFunctionsInternal::Plm	(	const int	l,
		const int	m,
		const double	x
	)

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readLegendreOutput()

void dftefe::atoms::SphericalHarmonicFunctionsInternal::readLegendreOutput	(	const std::string &	filename,
		std::vector< double > &	readTheta,
		std::vector< std::vector< std::vector< double > > > &	data,
		int &	lMax
	)

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Rlm()

double dftefe::atoms::SphericalHarmonicFunctionsInternal::Rlm	(	const int	l,
		const int	m
	)

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