mpqc.Chemistry.ElectronicStructure.Spin

Collaboration diagram for mpqc.Chemistry.ElectronicStructure.Spin:

Documentation

Functionality related to spin states of electrons.

Modules
	mpqc.Chemistry.ElectronicStructure.Spin.Util

Enumerations
enum	mpqc::NSpinCases { mpqc::NSpinCases1 = 2, mpqc::NSpinCases2 = 3 }
enum	mpqc::NPureSpinCases { mpqc::NPureSpinCases2 = 2 }
enum	mpqc::SpinCase1 { mpqc::SpinCase1::Any = -1, mpqc::SpinCase1::Alpha = 0, mpqc::SpinCase1::Beta = 1, mpqc::SpinCase1::Invalid = 2 }
enum	{ mpqc::SpinCase1Any = static_cast<int>(SpinCase1::Any), mpqc::SpinCase1Alpha = static_cast<int>(SpinCase1::Alpha), mpqc::SpinCase1Beta = static_cast<int>(SpinCase1::Beta), mpqc::SpinCase1Invalid = static_cast<int>(SpinCase1::Invalid) }
enum	mpqc::SpinCase2 {   mpqc::SpinCase2::Any = -1, mpqc::SpinCase2::AlphaBeta = 0, mpqc::SpinCase2::AlphaAlpha = 1, mpqc::SpinCase2::BetaBeta = 2,   mpqc::SpinCase2::Invalid = 3 }
enum	mpqc::PureSpinCase2 { mpqc::PureSpinCase2::Any = -1, mpqc::PureSpinCase2::Singlet = 0, mpqc::PureSpinCase2::Triplet = 1, mpqc::PureSpinCase2::Invalid = 2 }

Functions
constexpr SpinCase1	mpqc::flip (SpinCase1 sc)
constexpr unsigned int	mpqc::nspincases1 (bool spin_polarized)
	Returns the number of unique spin cases (1 or 2) More...
constexpr unsigned int	mpqc::nspincases2 (bool spin_polarized)
	Returns the number of unique combinations of 2 spin cases (1 or 3) More...
constexpr unsigned int	mpqc::npurespincases2 ()
	Returns the number of pure 2 spin cases. More...
constexpr SpinCase1	mpqc::case1 (SpinCase2 S)
	returns the first spin case of the 2-spin S More...
constexpr SpinCase1	mpqc::case2 (SpinCase2 S)
	returns the second spin case of the 2-spin S More...
constexpr SpinCase2	mpqc::case12 (SpinCase1 S1, SpinCase1 S2)
	combines 2 spins to give 1 2-spin More...
constexpr SpinCase1	mpqc::other (SpinCase1 S)
	given 1-spin return the other 1-spin More...
constexpr const char *	mpqc::to_string (SpinCase1 S)
constexpr const char *	mpqc::to_string (SpinCase2 S)
constexpr const char *	mpqc::to_string (PureSpinCase2 S)
SpinCase1	mpqc::to_spincase1 (std::string key)
SpinCase2	mpqc::to_spincase2 (std::string key)
PureSpinCase2	mpqc::to_purespincase2 (std::string key)
std::string	mpqc::prepend_spincase (SpinCase1 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return. More...
std::string	mpqc::prepend_spincase (SpinCase2 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return. More...
std::string	mpqc::prepend_spincase (PureSpinCase2 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return. More...

Enumeration Type Documentation

anonymous enum

anonymous enum

Enumerator
SpinCase1Any
SpinCase1Alpha
SpinCase1Beta
SpinCase1Invalid

NPureSpinCases

enum mpqc::NPureSpinCases

Enumerator
NPureSpinCases2

NSpinCases

enum mpqc::NSpinCases

Enumerator
NSpinCases1
NSpinCases2

PureSpinCase2

enum mpqc::PureSpinCase2

strong

Enumerator
Any
Singlet
Triplet
Invalid

SpinCase1

enum mpqc::SpinCase1

strong

Enumerator
Any
Alpha
Beta
Invalid

SpinCase2

enum mpqc::SpinCase2

strong

Enumerator
Any
AlphaBeta
AlphaAlpha
BetaBeta
Invalid

Function Documentation

case1()

constexpr SpinCase1 mpqc::case1 ( SpinCase2  S )

constexpr

returns the first spin case of the 2-spin S

case12()

constexpr SpinCase2 mpqc::case12 ( SpinCase1  S1, SpinCase1  S2  )

constexpr

combines 2 spins to give 1 2-spin

case2()

constexpr SpinCase1 mpqc::case2 ( SpinCase2  S )

constexpr

returns the second spin case of the 2-spin S

flip()

constexpr SpinCase1 mpqc::flip ( SpinCase1  sc )

constexpr

npurespincases2()

constexpr unsigned int mpqc::npurespincases2 ( )

constexpr

Returns the number of pure 2 spin cases.

nspincases1()

constexpr unsigned int mpqc::nspincases1 ( bool  spin_polarized )

constexpr

Returns the number of unique spin cases (1 or 2)

nspincases2()

constexpr unsigned int mpqc::nspincases2 ( bool  spin_polarized )

constexpr

Returns the number of unique combinations of 2 spin cases (1 or 3)

other()

constexpr SpinCase1 mpqc::other ( SpinCase1  S )

constexpr

given 1-spin return the other 1-spin

prepend_spincase() [1/3]

std::string mpqc::prepend_spincase	(	PureSpinCase2	S,
		const std::string &	R,
		bool	lowercase
	)

Prepend string representation of S to R and return.

prepend_spincase() [2/3]

std::string mpqc::prepend_spincase	(	SpinCase1	S,
		const std::string &	R,
		bool	lowercase
	)

Prepend string representation of S to R and return.

prepend_spincase() [3/3]

std::string mpqc::prepend_spincase	(	SpinCase2	S,
		const std::string &	R,
		bool	lowercase
	)

Prepend string representation of S to R and return.

to_purespincase2()

PureSpinCase2 mpqc::to_purespincase2

(

std::string

key

)

to_spincase1()

SpinCase1 mpqc::to_spincase1

(

std::string

key

)

to_spincase2()

SpinCase2 mpqc::to_spincase2

(

std::string

key

)

to_string() [1/3]

constexpr const char * mpqc::to_string ( PureSpinCase2  S )

constexpr

to_string() [2/3]

constexpr const char * mpqc::to_string ( SpinCase1  S )

constexpr

to_string() [3/3]

constexpr const char * mpqc::to_string ( SpinCase2  S )

constexpr