spin.h File Reference
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Namespaces | |
mpqc | |
The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
Functions | |
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... | |