libint2::solidharmonics::SolidHarmonicsCoefficients< Real > Class Template Reference

Transformation coefficients from unnormalized Cartesian Gaussians (rows) to unit-normalized real Solid Harmonics Gaussians. More...

#include <solidharmonics.h>

Public Types
typedef ::libint2::value_type	real_t

Public Member Functions
	SolidHarmonicsCoefficients (unsigned char l)
	SolidHarmonicsCoefficients (SolidHarmonicsCoefficients &&other)
	SolidHarmonicsCoefficients (const SolidHarmonicsCoefficients &other)=default
void	init (unsigned char l)
const Real *	row_values (size_t r) const
	returns ptr to row values
const unsigned int *	row_idx (size_t r) const
	returns ptr to row indices
unsigned int	nnz (size_t r) const
	number of nonzero elements in row r

Static Public Member Functions
static const SolidHarmonicsCoefficients &	instance (unsigned int l)
static SolidHarmonicsCoefficients	make_instance (unsigned int l)
static Real	coeff (int l, int m, int lx, int ly, int lz)

Detailed Description

template<typename Real>
class libint2::solidharmonics::SolidHarmonicsCoefficients< Real >

Transformation coefficients from unnormalized Cartesian Gaussians (rows) to unit-normalized real Solid Harmonics Gaussians.

Note

Implemented as a simple fixed-size CSR sparse matrix

Member Function Documentation

coeff()

template<typename Real >

static Real libint2::solidharmonics::SolidHarmonicsCoefficients< Real >::coeff ( int l, int m, int lx, int ly, int lz )

inlinestatic

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Computes coefficient of a cartesian Gaussian in a real solid harmonic Gaussian See IJQC 54, 83 (1995), eqn (15). If m is negative, imaginary part is computed, whereas a positive m indicates that the real part of spherical

harmonic Ylm is requested.

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

• solidharmonics.h