occ::qm::cc::AOBasis Class Reference

#include <shell.h>

Public Types
using	AtomList = std::vector<Atom>
using	ShellList = std::vector<Shell>

Public Member Functions
	AOBasis (const AtomList &, const ShellList &, const std::string &name="", const ShellList &ecp={})
	AOBasis ()
size_t	nbf () const
void	merge (const AOBasis &)
bool	shells_share_origin (size_t p, size_t q) const
const auto &	name () const
auto	size () const
auto	ecp_size () const
auto	nsh () const
auto	ecp_nsh () const
auto	kind () const
bool	is_pure () const
bool	is_cartesian () const
bool	have_ecps () const
void	set_kind (Shell::Kind kind)
void	set_pure (bool pure)
const Shell &	operator[] (size_t n) const
const Shell &	at (size_t n) const
const Shell &	ecp_at (size_t n) const
const auto &	shells () const
const auto &	ecp_shells () const
const auto &	atoms () const
const auto &	first_bf () const
const auto &	bf_to_shell () const
const auto &	bf_to_atom () const
const auto &	shell_to_atom () const
const auto &	ecp_shell_to_atom () const
const auto &	atom_to_shell () const
const auto &	atom_to_ecp_shell () const
const auto &	ecp_electrons () const
auto &	ecp_electrons ()
void	set_ecp_electrons (const std::vector< int > &e)
auto	total_ecp_electrons () const
int	total_nuclear_charge () const
	Get total nuclear charge from all atoms.
int	effective_nuclear_charge () const
	Get effective nuclear charge (accounting for ECP electrons).
uint_fast8_t	l_max () const
uint_fast8_t	ecp_l_max () const
void	rotate (const Mat3 &rotation)
void	translate (const Vec3 &rotation)
auto	max_shell_size () const
auto	max_ecp_shell_size () const
auto	max_num_primitives () const
bool	operator== (const AOBasis &rhs) const
void	calculate_shell_cutoffs ()

Static Public Member Functions
static AOBasis	load (const AtomList &atoms, const std::string &name)
static AOBasis	load_minimal_basis (const AtomList &atoms)
static AOBasis	load_sap_basis (const AtomList &atoms)

Member Typedef Documentation

AtomList

using occ::gto::AOBasis::AtomList = std::vector<Atom>

ShellList

using occ::gto::AOBasis::ShellList = std::vector<Shell>

Constructor & Destructor Documentation

AOBasis() [1/2]

occ::gto::AOBasis::AOBasis	(	const AtomList &	,
		const ShellList &	,
		const std::string &	name = "",
		const ShellList &	ecp = {} )

AOBasis() [2/2]

occ::gto::AOBasis::AOBasis ( )

inline

Member Function Documentation

at()

const Shell & occ::gto::AOBasis::at ( size_t n ) const

inline

atom_to_ecp_shell()

const auto & occ::gto::AOBasis::atom_to_ecp_shell ( ) const

inline

atom_to_shell()

const auto & occ::gto::AOBasis::atom_to_shell ( ) const

inline

atoms()

const auto & occ::gto::AOBasis::atoms ( ) const

inline

bf_to_atom()

const auto & occ::gto::AOBasis::bf_to_atom ( ) const

inline

bf_to_shell()

const auto & occ::gto::AOBasis::bf_to_shell ( ) const

inline

calculate_shell_cutoffs()

void occ::gto::AOBasis::calculate_shell_cutoffs

(

)

ecp_at()

const Shell & occ::gto::AOBasis::ecp_at ( size_t n ) const

inline

ecp_electrons() [1/2]

auto & occ::gto::AOBasis::ecp_electrons ( )

inline

ecp_electrons() [2/2]

const auto & occ::gto::AOBasis::ecp_electrons ( ) const

inline

ecp_l_max()

uint_fast8_t occ::gto::AOBasis::ecp_l_max

(

)

const

ecp_nsh()

auto occ::gto::AOBasis::ecp_nsh ( ) const

inline

ecp_shell_to_atom()

const auto & occ::gto::AOBasis::ecp_shell_to_atom ( ) const

inline

ecp_shells()

const auto & occ::gto::AOBasis::ecp_shells ( ) const

inline

ecp_size()

auto occ::gto::AOBasis::ecp_size ( ) const

inline

effective_nuclear_charge()

int occ::gto::AOBasis::effective_nuclear_charge ( ) const

inline

Get effective nuclear charge (accounting for ECP electrons).

Returns

Total nuclear charge minus ECP electrons

first_bf()

const auto & occ::gto::AOBasis::first_bf ( ) const

inline

have_ecps()

bool occ::gto::AOBasis::have_ecps ( ) const

inline

is_cartesian()

bool occ::gto::AOBasis::is_cartesian ( ) const

inline

is_pure()

bool occ::gto::AOBasis::is_pure ( ) const

inline

kind()

auto occ::gto::AOBasis::kind ( ) const

inline

l_max()

uint_fast8_t occ::gto::AOBasis::l_max

(

)

const

load()

AOBasis occ::gto::AOBasis::load ( const AtomList & atoms, const std::string & name )

static

load_minimal_basis()

AOBasis occ::gto::AOBasis::load_minimal_basis ( const AtomList & atoms )

static

load_sap_basis()

AOBasis occ::gto::AOBasis::load_sap_basis ( const AtomList & atoms )

static

max_ecp_shell_size()

auto occ::gto::AOBasis::max_ecp_shell_size ( ) const

inline

max_num_primitives()

auto occ::gto::AOBasis::max_num_primitives ( ) const

inline

max_shell_size()

auto occ::gto::AOBasis::max_shell_size ( ) const

inline

merge()

void occ::gto::AOBasis::merge

(

const AOBasis &

)

name()

const auto & occ::gto::AOBasis::name ( ) const

inline

nbf()

size_t occ::gto::AOBasis::nbf ( ) const

inline

nsh()

auto occ::gto::AOBasis::nsh ( ) const

inline

operator==()

bool occ::gto::AOBasis::operator==

(

const AOBasis &

rhs

)

const

operator[]()

const Shell & occ::gto::AOBasis::operator[] ( size_t n ) const

inline

rotate()

void occ::gto::AOBasis::rotate

(

const Mat3 &

rotation

)

set_ecp_electrons()

void occ::gto::AOBasis::set_ecp_electrons ( const std::vector< int > & e )

inline

set_kind()

void occ::gto::AOBasis::set_kind ( Shell::Kind kind )

inline

set_pure()

void occ::gto::AOBasis::set_pure ( bool pure )

inline

shell_to_atom()

const auto & occ::gto::AOBasis::shell_to_atom ( ) const

inline

shells()

const auto & occ::gto::AOBasis::shells ( ) const

inline

shells_share_origin()

bool occ::gto::AOBasis::shells_share_origin ( size_t p, size_t q ) const

inline

size()

auto occ::gto::AOBasis::size ( ) const

inline

total_ecp_electrons()

auto occ::gto::AOBasis::total_ecp_electrons ( ) const

inline

total_nuclear_charge()

int occ::gto::AOBasis::total_nuclear_charge ( ) const

inline

Get total nuclear charge from all atoms.

Returns

Sum of atomic numbers

translate()

void occ::gto::AOBasis::translate

(

const Vec3 &

rotation

)

---

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

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