LibcintInterfacer.hpp File Reference

#include "Basis/ScalarBasis/GTOShell.hpp"
#include "Basis/ScalarBasis/ShellSet.hpp"
#include "Molecule/Molecule.hpp"
#include "Operator/FirstQuantized/CoulombRepulsionOperator.hpp"
#include "Operator/FirstQuantized/ElectronicDipoleOperator.hpp"
#include "Operator/FirstQuantized/KineticOperator.hpp"
#include "Operator/FirstQuantized/NuclearAttractionOperator.hpp"
#include "Operator/FirstQuantized/OverlapOperator.hpp"
#include <functional>
#include <cint.h>

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Classes
class	GQCP::LibcintInterfacer
class	GQCP::libcint::RawContainer

Namespaces
namespace	GQCP
namespace	GQCP::libcint

Typedefs
using	GQCP::Libcint1eFunction = std::function< int(double *, const int *, const int *, int, const int *, int, const double *)>
using	GQCP::Libcint2eFunction = std::function< int(double *, const int *, const int *, int, const int *, int, const double *, const CINTOpt *)>
using	GQCP::Libcint2eOptimizerFunction = std::function< void(CINTOpt **, const int *, int, const int *, int, const double *)>

Functions
FINT	cint1e_kin_cart (double *buf, const int *shls, const int *atm, int natm, const int *bas, int nbas, const double *env)
FINT	cint1e_nuc_cart (double *buf, const int *shls, const int *atm, int natm, const int *bas, int nbas, const double *env)
FINT	cint1e_ovlp_cart (double *buf, const int *shls, const int *atm, int natm, const int *bas, int nbas, const double *env)
FINT	cint1e_r_cart (double *buf, const int *shls, const int *atm, int natm, const int *bas, int nbas, const double *env)
FINT	GQCP::cint2e_cart_const (double *buf, const int *shls, const int *atm, int natm, const int *bas, int nbas, const double *env, const CINTOpt *opt)
void	GQCP::cint2e_cart_optimizer_const (CINTOpt **opt, const int *atm, int natm, const int *bas, int nbas, const double *env)

Function Documentation

cint1e_kin_cart()

FINT cint1e_kin_cart	(	double *	buf,
		const int *	shls,
		const int *	atm,
		int	natm,
		const int *	bas,
		int	nbas,
		const double *	env
	)

cint1e_nuc_cart()

FINT cint1e_nuc_cart	(	double *	buf,
		const int *	shls,
		const int *	atm,
		int	natm,
		const int *	bas,
		int	nbas,
		const double *	env
	)

cint1e_ovlp_cart()

FINT cint1e_ovlp_cart	(	double *	buf,
		const int *	shls,
		const int *	atm,
		int	natm,
		const int *	bas,
		int	nbas,
		const double *	env
	)

cint1e_r_cart()

FINT cint1e_r_cart	(	double *	buf,
		const int *	shls,
		const int *	atm,
		int	natm,
		const int *	bas,
		int	nbas,
		const double *	env
	)