#include <chemistry/qc/mbptr12/orbitalspace.h>
Public Types | |
| enum | OneBodyOperator { Fock = 0, Coulomb = 1, Exchange = 2, KineticEnergy = 3, CoreHamiltonian = 4, CorePlusCoulomb = 5, InvalidOneBodyOperator = 6 } |
Public Member Functions | |
| ParsedTransformedOrbitalSpaceKey (const std::string &key) | |
| throws if key is not properly formatted | |
| const std::string & | key () const |
| const std::string & | label () const |
| SpinCase1 | spin () const |
| const std::string & | original_label () const |
| SpinCase1 | original_spin () const |
| OneBodyOperator | transform_operator () const |
Static Public Member Functions | |
| static std::string | key (const std::string &label, SpinCase1 spin, const std::string &original_label, SpinCase1 original_spin, OneBodyOperator oper) |
Static Public Attributes | |
| static const char * | OneBodyOperatorLabel [] |
Although OrbitalSpace object with arbitrary keys can be created, other components of MPQC assume certain rules for the keys. "Transformed" OrbitalSpace represents space U obtained by transformation of space V as U_i^j = C_i^k V_k^j, where V is the coefficient matrix of the original space, C is the transformation matrix, and U is the transformed space. Transformation matrices typically represent common one-electron operators, e.g., Fock, Coulomb, exchange, kinetic energy, etc.