#include <shell.h>

Public Types
enum	Kind { Cartesian , Spherical }

Public Member Functions
	Shell (int, const std::vector< double > &expo, const std::vector< std::vector< double > > &contr, const std::array< double, 3 > &pos)

	Shell (const occ::core::PointCharge &, double alpha=1e16)

	Shell ()

bool	operator== (const Shell &other) const

bool	operator!= (const Shell &other) const

size_t	num_primitives () const

size_t	num_contractions () const

double	norm () const

double	max_exponent () const

double	min_exponent () const

void	incorporate_shell_norm ()

void	normalize_charge_distribution_primitives ()

double	coeff_normalized (Eigen::Index contr_idx, Eigen::Index coeff_idx) const

double	coeff_normalized_dma (Eigen::Index contr_idx, Eigen::Index coeff_idx) const

Mat	coeffs_normalized_for_libecpint () const

size_t	size () const

char	symbol () const

Shell	translated_copy (const Eigen::Vector3d &origin) const

size_t	libcint_environment_size () const

int	find_atom_index (const std::vector< Atom > &atoms) const

bool	is_pure () const

bool	operator< (const Shell &other) const

Static Public Member Functions
static char	l_to_symbol (uint_fast8_t l)

static uint_fast8_t	symbol_to_l (char symbol)

Public Attributes
Kind	kind {Cartesian}

uint_fast8_t	l

Vec3	origin

Vec	exponents

Mat	contraction_coefficients

Mat	u_coefficients

Vec	max_ln_coefficient

IVec	ecp_r_exponents

double	extent {0.0}

Member Enumeration Documentation

◆ Kind

enum occ::qm::Shell::Kind

Enumerator
Cartesian
Spherical

Constructor & Destructor Documentation

◆ Shell() [1/3]

occ::qm::Shell::Shell	(	int	,
		const std::vector< double > &	expo,
		const std::vector< std::vector< double > > &	contr,
		const std::array< double, 3 > &	pos
	)

◆ Shell() [2/3]

occ::qm::Shell::Shell	(	const occ::core::PointCharge &	,
		double	alpha = `1e16`
	)

◆ Shell() [3/3]

occ::qm::Shell::Shell ( )

Member Function Documentation

◆ coeff_normalized()

double occ::qm::Shell::coeff_normalized	(	Eigen::Index	contr_idx,
		Eigen::Index	coeff_idx
	)		const

◆ coeff_normalized_dma()

double occ::qm::Shell::coeff_normalized_dma	(	Eigen::Index	contr_idx,
		Eigen::Index	coeff_idx
	)		const

◆ coeffs_normalized_for_libecpint()

Mat occ::qm::Shell::coeffs_normalized_for_libecpint ( ) const

◆ find_atom_index()

int occ::qm::Shell::find_atom_index ( const std::vector< Atom > & atoms ) const

◆ incorporate_shell_norm()

void occ::qm::Shell::incorporate_shell_norm ( )

◆ is_pure()

bool occ::qm::Shell::is_pure ( ) const

◆ l_to_symbol()

static char occ::qm::Shell::l_to_symbol ( uint_fast8_t l )

static

◆ libcint_environment_size()

size_t occ::qm::Shell::libcint_environment_size ( ) const

◆ max_exponent()

double occ::qm::Shell::max_exponent ( ) const

◆ min_exponent()

double occ::qm::Shell::min_exponent ( ) const

◆ norm()

double occ::qm::Shell::norm ( ) const

◆ normalize_charge_distribution_primitives()

void occ::qm::Shell::normalize_charge_distribution_primitives ( )

◆ num_contractions()

size_t occ::qm::Shell::num_contractions ( ) const

◆ num_primitives()

size_t occ::qm::Shell::num_primitives ( ) const

◆ operator!=()

bool occ::qm::Shell::operator!= ( const Shell & other ) const

◆ operator<()

bool occ::qm::Shell::operator< ( const Shell & other ) const

◆ operator==()

bool occ::qm::Shell::operator== ( const Shell & other ) const

◆ size()

size_t occ::qm::Shell::size ( ) const

◆ symbol()

char occ::qm::Shell::symbol ( ) const

◆ symbol_to_l()

static uint_fast8_t occ::qm::Shell::symbol_to_l ( char symbol )

static

◆ translated_copy()

Shell occ::qm::Shell::translated_copy ( const Eigen::Vector3d & origin ) const

Member Data Documentation

◆ contraction_coefficients

Mat occ::qm::Shell::contraction_coefficients

◆ ecp_r_exponents

IVec occ::qm::Shell::ecp_r_exponents

◆ exponents

Vec occ::qm::Shell::exponents

◆ extent

double occ::qm::Shell::extent {0.0}

◆ kind

Kind occ::qm::Shell::kind {Cartesian}

◆ l

uint_fast8_t occ::qm::Shell::l

◆ max_ln_coefficient

Vec occ::qm::Shell::max_ln_coefficient

◆ origin

Vec3 occ::qm::Shell::origin

◆ u_coefficients

Mat occ::qm::Shell::u_coefficients

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

/home/runner/work/occ/occ/include/occ/qm/shell.h

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes