#include <cint_interface.h>

Public Member Functions
	IntegralEnvironment (const std::vector< Atom > &atoms, const std::vector< Shell > &basis)

void	set_common_origin (const std::array< double, 3 > &origin)

void	set_rinv_origin (const std::array< double, 3 > &origin)

void	set_rinv_zeta (double zeta)

size_t	atom_info_size_bytes () const

size_t	basis_info_size_bytes () const

size_t	basis_env_size_bytes () const

const int *	basis_data_ptr () const

int *	basis_data_ptr ()

const int *	atom_data_ptr () const

int *	atom_data_ptr ()

const double *	env_data_ptr () const

double *	env_data_ptr ()

int	num_atoms () const

int	num_basis () const

void	set_atom_charge (int atom_index, int charge)

template<Shell::Kind ST>
int	total_cgto () const

template<Shell::Kind ST>
int	cgto (int shell_idx) const

template<Operator OP, Shell::Kind ST>
std::array< int, 2 >	two_center_helper_grad (std::array< int, 2 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 2 >	two_center_helper_hess (std::array< int, 2 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 2 >	two_center_helper (std::array< int, 2 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 4 >	four_center_helper_grad (std::array< int, 4 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 4 >	four_center_helper_hess (std::array< int, 4 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 4 >	four_center_helper (std::array< int, 4 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Shell::Kind ST>
std::array< int, 3 >	three_center_rs_helper (std::array< int, 3 > shells, int unit_shell_index, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 3 >	three_center_helper_grad (std::array< int, 3 > shells, libcint::CINTOpt opt, double buffer, double *cache)

template<Operator OP, Shell::Kind ST>
std::array< int, 3 >	three_center_helper (std::array< int, 3 > shells, libcint::CINTOpt opt, double buffer, double *cache)

double	range_separated_omega () const

void	set_range_separated_omega (double omega)

void	print () const

size_t	buffer_size_1e (const Operator op=Operator::overlap, int grad=0) const

size_t	buffer_size_3e (int grad=0) const

size_t	buffer_size_2e (int grad=0) const

Constructor & Destructor Documentation

◆ IntegralEnvironment()

occ::qm::cint::IntegralEnvironment::IntegralEnvironment	(	const std::vector< Atom > &	atoms,
		const std::vector< Shell > &	basis
	)

inline

Member Function Documentation

◆ atom_data_ptr() [1/2]

int * occ::qm::cint::IntegralEnvironment::atom_data_ptr ( )

inline

◆ atom_data_ptr() [2/2]

const int * occ::qm::cint::IntegralEnvironment::atom_data_ptr ( ) const

inline

◆ atom_info_size_bytes()

size_t occ::qm::cint::IntegralEnvironment::atom_info_size_bytes ( ) const

inline

◆ basis_data_ptr() [1/2]

int * occ::qm::cint::IntegralEnvironment::basis_data_ptr ( )

inline

◆ basis_data_ptr() [2/2]

const int * occ::qm::cint::IntegralEnvironment::basis_data_ptr ( ) const

inline

◆ basis_env_size_bytes()

size_t occ::qm::cint::IntegralEnvironment::basis_env_size_bytes ( ) const

inline

◆ basis_info_size_bytes()

size_t occ::qm::cint::IntegralEnvironment::basis_info_size_bytes ( ) const

inline

◆ buffer_size_1e()

size_t occ::qm::cint::IntegralEnvironment::buffer_size_1e	(	const Operator	op = `Operator::overlap`,
		int	grad = `0`
	)		const

inline

◆ buffer_size_2e()

size_t occ::qm::cint::IntegralEnvironment::buffer_size_2e ( int grad = 0 ) const

inline

◆ buffer_size_3e()

size_t occ::qm::cint::IntegralEnvironment::buffer_size_3e ( int grad = 0 ) const

inline

◆ cgto()

template<Shell::Kind ST>

int occ::qm::cint::IntegralEnvironment::cgto ( int shell_idx ) const

inline

◆ env_data_ptr() [1/2]

double * occ::qm::cint::IntegralEnvironment::env_data_ptr ( )

inline

◆ env_data_ptr() [2/2]

const double * occ::qm::cint::IntegralEnvironment::env_data_ptr ( ) const

inline

◆ four_center_helper()

template<Operator OP, Shell::Kind ST>

std::array< int, 4 > occ::qm::cint::IntegralEnvironment::four_center_helper	(	std::array< int, 4 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ four_center_helper_grad()

template<Operator OP, Shell::Kind ST>

std::array< int, 4 > occ::qm::cint::IntegralEnvironment::four_center_helper_grad	(	std::array< int, 4 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ four_center_helper_hess()

template<Operator OP, Shell::Kind ST>

std::array< int, 4 > occ::qm::cint::IntegralEnvironment::four_center_helper_hess	(	std::array< int, 4 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ num_atoms()

int occ::qm::cint::IntegralEnvironment::num_atoms ( ) const

inline

◆ num_basis()

int occ::qm::cint::IntegralEnvironment::num_basis ( ) const

inline

◆ print()

void occ::qm::cint::IntegralEnvironment::print ( ) const

inline

◆ range_separated_omega()

double occ::qm::cint::IntegralEnvironment::range_separated_omega ( ) const

inline

◆ set_atom_charge()

void occ::qm::cint::IntegralEnvironment::set_atom_charge	(	int	atom_index,
		int	charge
	)

inline

◆ set_common_origin()

void occ::qm::cint::IntegralEnvironment::set_common_origin ( const std::array< double, 3 > & origin )

inline

◆ set_range_separated_omega()

void occ::qm::cint::IntegralEnvironment::set_range_separated_omega ( double omega )

inline

◆ set_rinv_origin()

void occ::qm::cint::IntegralEnvironment::set_rinv_origin ( const std::array< double, 3 > & origin )

inline

◆ set_rinv_zeta()

void occ::qm::cint::IntegralEnvironment::set_rinv_zeta ( double zeta )

inline

◆ three_center_helper()

template<Operator OP, Shell::Kind ST>

std::array< int, 3 > occ::qm::cint::IntegralEnvironment::three_center_helper	(	std::array< int, 3 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ three_center_helper_grad()

template<Operator OP, Shell::Kind ST>

std::array< int, 3 > occ::qm::cint::IntegralEnvironment::three_center_helper_grad	(	std::array< int, 3 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ three_center_rs_helper()

template<Shell::Kind ST>

std::array< int, 3 > occ::qm::cint::IntegralEnvironment::three_center_rs_helper	(	std::array< int, 3 >	shells,
		int	unit_shell_index,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ total_cgto()

template<Shell::Kind ST>

int occ::qm::cint::IntegralEnvironment::total_cgto ( ) const

inline

◆ two_center_helper()

template<Operator OP, Shell::Kind ST>

std::array< int, 2 > occ::qm::cint::IntegralEnvironment::two_center_helper	(	std::array< int, 2 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ two_center_helper_grad()

template<Operator OP, Shell::Kind ST>

std::array< int, 2 > occ::qm::cint::IntegralEnvironment::two_center_helper_grad	(	std::array< int, 2 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

◆ two_center_helper_hess()

template<Operator OP, Shell::Kind ST>

std::array< int, 2 > occ::qm::cint::IntegralEnvironment::two_center_helper_hess	(	std::array< int, 2 >	shells,
		libcint::CINTOpt *	opt,
		double *	buffer,
		double *	cache
	)

inline

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

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

Public Member Functions

Constructor & Destructor Documentation

◆ IntegralEnvironment()

Member Function Documentation

◆ atom_data_ptr() [1/2]

◆ atom_data_ptr() [2/2]

◆ atom_info_size_bytes()

◆ basis_data_ptr() [1/2]

◆ basis_data_ptr() [2/2]

◆ basis_env_size_bytes()

◆ basis_info_size_bytes()

◆ buffer_size_1e()

◆ buffer_size_2e()

◆ buffer_size_3e()

◆ cgto()

◆ env_data_ptr() [1/2]

◆ env_data_ptr() [2/2]

◆ four_center_helper()

◆ four_center_helper_grad()

◆ four_center_helper_hess()

◆ num_atoms()

◆ num_basis()

◆ print()

◆ range_separated_omega()

◆ set_atom_charge()

◆ set_common_origin()

◆ set_range_separated_omega()

◆ set_rinv_origin()

◆ set_rinv_zeta()

◆ three_center_helper()

◆ three_center_helper_grad()

◆ three_center_rs_helper()

◆ total_cgto()

◆ two_center_helper()

◆ two_center_helper_grad()

◆ two_center_helper_hess()