MPQC  3.0.0-alpha
mpqc.Chemistry.ElectronicStructure.Spin

Enumerations

enum  SpinCase1 { AnySpinCase1 = -1, Alpha = 0, Beta = 1, InvalidSpinCase1 = 2 }
 
enum  SpinCase2 {
  AnySpinCase2 = -1, AlphaBeta = 0, AlphaAlpha = 1, BetaBeta = 2,
  InvalidSpinCase2 = 3
}
 
enum  PureSpinCase2 { AnyPureSpinCase2 = -1, Singlet = 0, Triplet = 1, InvalidPureSpinCase2 = 2 }
 

Functions

SpinCase1 sc::case1 (SpinCase2 S)
 returns the first spin case of the 2-spin S
 
SpinCase1 sc::case2 (SpinCase2 S)
 returns the second spin case of the 2-spin S
 
SpinCase2 sc::case12 (SpinCase1 S1, SpinCase1 S2)
 combines 2 spins to give 1 2-spin
 
SpinCase1 sc::other (SpinCase1 S)
 given 1-spin return the other 1-spin
 
std::string sc::to_string (SpinCase1 S)
 
std::string sc::to_string (SpinCase2 S)
 
std::string sc::to_string (PureSpinCase2 S)
 
SpinCase1 sc::to_spincase1 (const std::string &key)
 
SpinCase2 sc::to_spincase2 (const std::string &key)
 
PureSpinCase2 sc::to_purespincase2 (const std::string &key)
 
std::string sc::prepend_spincase (SpinCase1 S, const std::string &R, bool lowercase=false)
 Prepend string representation of S to R and return.
 
std::string sc::prepend_spincase (SpinCase2 S, const std::string &R, bool lowercase=false)
 Prepend string representation of S to R and return.
 
std::string sc::prepend_spincase (PureSpinCase2 S, const std::string &R, bool lowercase=false)
 Prepend string representation of S to R and return.
 

Detailed Description

Functionality related to spin states of electrons.


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