Conv_Coulomb_Pot_K Namespace Reference

Enumerations
enum class	Coulomb_Type { Fock , Erfc }
enum class	Ccp_Type { Ccp , Hf , Erfc , Erf }
enum class	Coulomb_Method { Center2 , Ewald }

Functions
std::vector< double >	cal_psi_fock_limits (const std::vector< double > &psif)
std::vector< double >	cal_psi_fock_spencer (const std::vector< double > &psif, const std::vector< double > &k_radial, const double rcut)
std::vector< double >	cal_psi_erfc_limits (const std::vector< double > &psif, const std::vector< double > &k_radial, const double erfc_omega)
std::vector< double >	cal_psi_erfc_spencer (const std::vector< double > &psif, const std::vector< double > &k_radial, const double erfc_omega, const double rcut)
template<>
Numerical_Orbital_Lm	cal_orbs_ccp< Numerical_Orbital_Lm > (const Numerical_Orbital_Lm &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<>
Numerical_Orbital_Lm	cal_orbs_ccp_spencer< Numerical_Orbital_Lm > (const Numerical_Orbital_Lm &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<>
double	get_rmesh_proportion (const Numerical_Orbital_Lm &orbs, const double psi_threshold)
template<typename T >
T	cal_orbs_ccp (const T &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<typename T >
T	cal_orbs_ccp_spencer (const T &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<typename T >
double	get_rmesh_proportion (const T &orbs, const double psi_threshold)
template<typename T >
std::vector< T >	cal_orbs_ccp (const std::vector< T > &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<typename T >
double	get_rmesh_proportion (const std::vector< T > &orbs, const double psi_threshold)
template<typename T >
std::vector< T >	cal_orbs_ccp_spencer (const std::vector< T > &orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param, const double rmesh_times)
template<typename T >
std::vector< T >	operator* (const T &s, const std::vector< T > &v_in)
template<typename T >
std::vector< T >	operator+ (const std::vector< T > &v1, const std::vector< T > &v2)

Enumeration Type Documentation

Ccp_Type

enum class Conv_Coulomb_Pot_K::Ccp_Type

strong

Enumerator
Ccp
Hf
Erfc
Erf

Coulomb_Method

enum class Conv_Coulomb_Pot_K::Coulomb_Method

strong

Enumerator
Center2
Ewald

Coulomb_Type

enum class Conv_Coulomb_Pot_K::Coulomb_Type

strong

Enumerator
Fock
Erfc

Function Documentation

cal_orbs_ccp() [1/2]

template<typename T >

std::vector< T > Conv_Coulomb_Pot_K::cal_orbs_ccp	(	const std::vector< T > &	orbs,
		const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &	coulomb_param,
		const double	rmesh_times
	)

Here is the call graph for this function:

cal_orbs_ccp() [2/2]

template<typename T >

T Conv_Coulomb_Pot_K::cal_orbs_ccp ( const T &  orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &  coulomb_param, const double  rmesh_times  )

extern

Here is the caller graph for this function:

cal_orbs_ccp< Numerical_Orbital_Lm >()

template<>

Numerical_Orbital_Lm Conv_Coulomb_Pot_K::cal_orbs_ccp< Numerical_Orbital_Lm >	(	const Numerical_Orbital_Lm &	orbs,
		const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &	coulomb_param,
		const double	rmesh_times
	)

Here is the call graph for this function:

cal_orbs_ccp_spencer() [1/2]

template<typename T >

std::vector< T > Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer	(	const std::vector< T > &	orbs,
		const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &	coulomb_param,
		const double	rmesh_times
	)

Here is the call graph for this function:

cal_orbs_ccp_spencer() [2/2]

template<typename T >

T Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer ( const T &  orbs, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &  coulomb_param, const double  rmesh_times  )

extern

Here is the caller graph for this function:

cal_orbs_ccp_spencer< Numerical_Orbital_Lm >()

template<>

Numerical_Orbital_Lm Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer< Numerical_Orbital_Lm >	(	const Numerical_Orbital_Lm &	orbs,
		const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &	coulomb_param,
		const double	rmesh_times
	)

Here is the call graph for this function:

cal_psi_erfc_limits()

std::vector< double > Conv_Coulomb_Pot_K::cal_psi_erfc_limits	(	const std::vector< double > &	psif,
		const std::vector< double > &	k_radial,
		const double	erfc_omega
	)

Here is the caller graph for this function:

cal_psi_erfc_spencer()

std::vector< double > Conv_Coulomb_Pot_K::cal_psi_erfc_spencer	(	const std::vector< double > &	psif,
		const std::vector< double > &	k_radial,
		const double	erfc_omega,
		const double	rcut
	)

Here is the call graph for this function:

Here is the caller graph for this function:

cal_psi_fock_limits()

std::vector< double > Conv_Coulomb_Pot_K::cal_psi_fock_limits

(

const std::vector< double > &

psif

)

Here is the caller graph for this function:

cal_psi_fock_spencer()

std::vector< double > Conv_Coulomb_Pot_K::cal_psi_fock_spencer	(	const std::vector< double > &	psif,
		const std::vector< double > &	k_radial,
		const double	rcut
	)

Here is the caller graph for this function:

get_rmesh_proportion() [1/3]

template<>

double Conv_Coulomb_Pot_K::get_rmesh_proportion	(	const Numerical_Orbital_Lm &	orbs,
		const double	psi_threshold
	)

Here is the call graph for this function:

Here is the caller graph for this function:

get_rmesh_proportion() [2/3]

template<typename T >

double Conv_Coulomb_Pot_K::get_rmesh_proportion	(	const std::vector< T > &	orbs,
		const double	psi_threshold
	)

Here is the call graph for this function:

get_rmesh_proportion() [3/3]

template<typename T >

double Conv_Coulomb_Pot_K::get_rmesh_proportion ( const T &  orbs, const double  psi_threshold  )

extern

operator*()

template<typename T >

std::vector< T > Conv_Coulomb_Pot_K::operator*	(	const T &	s,
		const std::vector< T > &	v_in
	)

operator+()

template<typename T >

std::vector< T > Conv_Coulomb_Pot_K::operator+	(	const std::vector< T > &	v1,
		const std::vector< T > &	v2
	)