PopulatedOrbitalSpace is an OrbitalSpace populated with a density. More...
#include <chemistry/qc/mbptr12/ref.h>
Inheritance diagram for sc::PopulatedOrbitalSpace:
Public Member Functions | |
| PopulatedOrbitalSpace (const Ref< OrbitalSpaceRegistry > &oreg, SpinCase1 spin, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, const RefSCMatrix &coefs, const std::vector< double > &occs, const std::vector< bool > &active, const RefDiagSCMatrix &energies, bool eorder_increasing=true, Ref< OrbitalSpace > vbs=0, Ref< FockBuildRuntime > fbrun=0, const std::vector< double > &rasscf_occs=std::vector< double >(1,-1.0)) | |
| PopulatedOrbitalSpace (const bool doscreen, const double occ_thres, RefSymmSCMatrix OBS_mo_ordm, const Ref< OrbitalSpaceRegistry > &oreg, SpinCase1 spin, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, RefSCMatrix &coefs, const std::vector< double > &occs, std::vector< bool > &active, const RefDiagSCMatrix &energies, bool eorder_increasing=true, Ref< OrbitalSpace > vbs=0, Ref< FockBuildRuntime > fbrun=0) | |
| PopulatedOrbitalSpace (StateIn &si) | |
| void | save_data_state (StateOut &so) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| const Ref< OrbitalSpaceRegistry > & | orbital_registry () const |
| const Ref< OrbitalSpace > & | orbs_sb () const |
| const Ref< OrbitalSpace > & | orbs () const |
| const Ref< OrbitalSpace > & | occ_sb () const |
| const Ref< OrbitalSpace > & | occ_act_sb () const |
| const Ref< OrbitalSpace > & | unscreen_occ_act_sb () const |
| const Ref< OrbitalSpace > & | occ () const |
| const Ref< OrbitalSpace > & | occ_act () const |
| const Ref< OrbitalSpace > & | uocc_sb () const |
| const Ref< OrbitalSpace > & | conv_uocc_sb () const |
| const Ref< OrbitalSpace > & | conv_occ_sb () const |
| const Ref< OrbitalSpace > & | uocc_act_sb () const |
| const Ref< OrbitalSpace > & | uocc () const |
| const Ref< OrbitalSpace > & | uocc_act () const |
Static Public Member Functions | |
| static double | zero_occupancy () |
| an orbital is occupied if its occupancy is greater than this | |
Detailed Description
PopulatedOrbitalSpace is an OrbitalSpace populated with a density.
It holds OrbitalSpaces representing subsets of the OrbitalSpace, for example, corresponding to various occupancies.
Constructor & Destructor Documentation
| sc::PopulatedOrbitalSpace::PopulatedOrbitalSpace | ( | const Ref< OrbitalSpaceRegistry > & | oreg, |
| SpinCase1 | spin, | ||
| const Ref< GaussianBasisSet > & | bs, | ||
| const Ref< Integral > & | integral, | ||
| const RefSCMatrix & | coefs, | ||
| const std::vector< double > & | occs, | ||
| const std::vector< bool > & | active, | ||
| const RefDiagSCMatrix & | energies, | ||
| bool | eorder_increasing = true, |
||
| Ref< OrbitalSpace > | vbs = 0, |
||
| Ref< FockBuildRuntime > | fbrun = 0, |
||
| const std::vector< double > & | rasscf_occs = std::vector< double >(1,-1.0) |
||
| ) |
- Parameters:
-
oreg an OrbitalSpaceRegistry object that will know of the computed spaces spin spin-case that will be used to compute labels of OrbitalSpace objects bs basis set integral Integral factory used to support coefficients coefs coefficients of orbitals expanded in basis (AO by MO matrix) occs occupation vector active the mask used to freeze orbitals (active[i] == false means i will be frozen) energies orbital energies. eorder_increasing if true, energy-ordered spaces will order orbitals in the order of increasing energies vbs OrbitalSpace that represents the unoccupied orbitals. The default is 0, which means to use empty orbitals from coefs. fbrun the FockBuildRuntime object used to compute Fock matrices. if vbs != 0, fbrun must be specified.
Member Function Documentation
| void sc::PopulatedOrbitalSpace::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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/ref.h