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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
◆ NPureSpinCases
| enum mpqc::NPureSpinCases |
◆ NSpinCases
| enum mpqc::NSpinCases |
◆ PureSpinCase2
|
strong |
◆ SpinCase1
|
strong |
◆ SpinCase2
|
strong |
Function Documentation
◆ case1()
returns the first spin case of the 2-spin S
◆ case12()
combines 2 spins to give 1 2-spin
◆ case2()
returns the second spin case of the 2-spin S
◆ flip()
◆ npurespincases2()
|
constexpr |
Returns the number of pure 2 spin cases.
◆ nspincases1()
|
constexpr |
Returns the number of unique spin cases (1 or 2)
◆ nspincases2()
|
constexpr |
Returns the number of unique combinations of 2 spin cases (1 or 3)
◆ other()
◆ 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 |
◆ to_string() [2/3]
|
constexpr |
◆ to_string() [3/3]
|
constexpr |
