sc::SingleRefInfo Class Reference
SingleRefInfo maintains orbital information for the single-reference case. More...
#include <chemistry/qc/mbptr12/singlerefinfo.h>
Inheritance diagram for sc::SingleRefInfo:
Public Member Functions | |
| SingleRefInfo (StateIn &) | |
| SingleRefInfo (const Ref< SCF > &ref, unsigned int nfzc, unsigned int nfzv, bool delayed_initialization=false) | |
| Construct using SCF reference object. | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| void | initialize () |
| const Ref< SCF > & | ref () const |
| Returns the reference. | |
| bool | spin_polarized () const |
| Returns true if alpha and beta densities are not equal. Thus only false for CLSCF references. | |
| unsigned int | nfzc () const |
| Return number of frozen occupied orbitals. | |
| unsigned int | nfzv () const |
| Return number of frozen unoccupied orbitals. | |
| const Ref< OrbitalSpace > & | oso_space () const |
| Returns the space of symmetry-blocked orthogonal SOs (spans the entire space of the basis). | |
| const Ref< OrbitalSpace > & | orbs_sb (SpinCase1 spin) const |
| Return the space of symmetry-blocked MOs of the given spin. | |
| const Ref< OrbitalSpace > & | orbs (SpinCase1 spin) const |
| Return the space of energy-sorted MOs of the given spin. | |
| const Ref< OrbitalSpace > & | occ_sb (SpinCase1 spin) const |
| Return the space of symmery-blocked occupied MOs of the given spin. | |
| const Ref< OrbitalSpace > & | occ (SpinCase1 spin) const |
| Return the space of occupied MOs of the given spin. | |
| const Ref< OrbitalSpace > & | occ_act (SpinCase1 spin) const |
| Return the space of occupied MOs of the given spin. | |
| const Ref< OrbitalSpace > & | uocc_sb (SpinCase1 spin) const |
| Return the space of symmetry-blocked unoccupied (virtual) MOs of the given spin. | |
| const Ref< OrbitalSpace > & | uocc (SpinCase1 spin) const |
| Return the space of unoccupied (virtual) MOs of the given spin. | |
| const Ref< OrbitalSpace > & | uocc_act (SpinCase1 spin) const |
| Return the space of unoccupied (virtual) MOs of the given spin. | |
| const Ref< OrbitalSpace > & | orbs_sb () const |
| Spin-independent variants can throw when used with spin-polarized reference. | |
| const Ref< OrbitalSpace > & | orbs () const |
| Return the space of energy-sorted MOs. | |
| const Ref< OrbitalSpace > & | docc_sb () const |
| Return the space of symmetry-blocked doubly-occupied MOs. | |
| const Ref< OrbitalSpace > & | docc () const |
| Return the space of doubly-occupied MOs. | |
| const Ref< OrbitalSpace > & | docc_act () const |
| Return the space of active doubly-occupied MOs. | |
| const Ref< OrbitalSpace > & | socc () const |
| Return the space of singly-occupied MOs. | |
| const Ref< OrbitalSpace > & | uocc_sb () const |
| Return the space of symmetry-blocked unoccupied (virtual) MOs. | |
| const Ref< OrbitalSpace > & | uocc () const |
| Return the space of unoccupied (virtual) MOs. | |
| const Ref< OrbitalSpace > & | uocc_act () const |
| Return the space of active unoccupied (virtual) MOs. | |
Classes | |
| struct | SpinSpaces |
| Following data structure is defined for each spin case. | |
Detailed Description
SingleRefInfo maintains orbital information for the single-reference case.Member Function Documentation
| void sc::SingleRefInfo::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
| const Ref<OrbitalSpace>& sc::SingleRefInfo::orbs_sb | ( | ) | const |
Spin-independent variants can throw when used with spin-polarized reference.
Return the space of symmetry-blocked MOs
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/singlerefinfo.h