occ::qm::cint::Shell Struct Reference

#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
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::gto::Shell::Kind

Enumerator
Cartesian
Spherical

Constructor & Destructor Documentation

Shell() [1/3]

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

Shell() [3/3]

occ::gto::Shell::Shell

(

)

Member Function Documentation

coeff_normalized()

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

coeff_normalized_dma()

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

find_atom_index()

int occ::gto::Shell::find_atom_index

(

const std::vector< Atom > &

atoms

)

const

incorporate_shell_norm()

void occ::gto::Shell::incorporate_shell_norm

(

)

is_pure()

bool occ::gto::Shell::is_pure

(

)

const

l_to_symbol()

char occ::gto::Shell::l_to_symbol ( uint_fast8_t l )

static

libcint_environment_size()

size_t occ::gto::Shell::libcint_environment_size

(

)

const

max_exponent()

double occ::gto::Shell::max_exponent

(

)

const

min_exponent()

double occ::gto::Shell::min_exponent

(

)

const

norm()

double occ::gto::Shell::norm

(

)

const

normalize_charge_distribution_primitives()

void occ::gto::Shell::normalize_charge_distribution_primitives

(

)

num_contractions()

size_t occ::gto::Shell::num_contractions

(

)

const

num_primitives()

size_t occ::gto::Shell::num_primitives

(

)

const

operator!=()

bool occ::gto::Shell::operator!=

(

const Shell &

other

)

const

operator<()

bool occ::gto::Shell::operator<

(

const Shell &

other

)

const

operator==()

bool occ::gto::Shell::operator==

(

const Shell &

other

)

const

size()

size_t occ::gto::Shell::size

(

)

const

symbol()

char occ::gto::Shell::symbol

(

)

const

symbol_to_l()

uint_fast8_t occ::gto::Shell::symbol_to_l ( char symbol )

static

translated_copy()

Shell occ::gto::Shell::translated_copy

(

const Eigen::Vector3d &

origin

)

const

Member Data Documentation

contraction_coefficients

Mat occ::gto::Shell::contraction_coefficients

ecp_r_exponents

IVec occ::gto::Shell::ecp_r_exponents

exponents

Vec occ::gto::Shell::exponents

extent

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

kind

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

l

uint_fast8_t occ::gto::Shell::l

max_ln_coefficient

Vec occ::gto::Shell::max_ln_coefficient

origin

Vec3 occ::gto::Shell::origin

u_coefficients

Mat occ::gto::Shell::u_coefficients

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

• /home/runner/work/occ/occ/include/occ/gto/shell.h