Parses keys of a "transformed" OrbitalSpace. More...

#include <chemistry/qc/wfn/orbitalspace.h>

Classes
struct	exception

Public Member Functions
	ParsedTransformedOrbitalSpaceKey (const std::string &key)
	throws ParsedTransformedOrbitalSpaceKey::exception if the key is not properly formatted

const std::string &	key () const

const std::string &	label () const

SpinCase1	spin () const

const std::string &	support_label () const

SpinCase1	support_spin () const

OneBodyOper::type	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, OneBodyOper::type oper)

static bool	valid_key (const std::string &key)

Detailed Description

Parses keys of a "transformed" OrbitalSpace.

Although OrbitalSpace objects 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. (

See also: OneBodyOper::type)

The key format is "idU_operC(idV)".

The documentation for this class was generated from the following file:

src/lib/chemistry/qc/wfn/orbitalspace.h

Classes

Public Member Functions

Static Public Member Functions

Detailed Description