# FreeBSD Manual Pages

sc::MOIndexSpace(3) MPQC sc::MOIndexSpace(3)NAMEsc::MOIndexSpace - ClassMOIndexSpacedescribes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.SYNOPSIS#include <moindexspace.h> Inheritssc::SavableState.PublicTypesenumIndexOrder{symmetry= 0,energy= 1,undefined= 2 } Describes the ordering of indices.PublicMemberFunctionsMOIndexSpace(StateIn&)MOIndexSpace(std::stringname, constRefSCMatrix&full_coefs, constRef<GaussianBasisSet>basis, constRef<Integral> &integral, const vector< int > &offsets, const vector< int > &nmopi,IndexOrdermoorder=symmetry, constRefDiagSCMatrix&evals=0) This function constructs anMOIndexSpacefrom (blocked) space full_coefs.MOIndexSpace(std::stringname, constRefSCMatrix&full_coefs, constRef<GaussianBasisSet>basis, constRef<Integral> &integral, constRefDiagSCMatrix&evals, int nfzc, int nfzv,IndexOrdermoorder=energy) This constructor should be used when theMOIndexSpaceobject is a subspace of a full orbital space.MOIndexSpace(std::stringname, constRefSCMatrix&full_coefs, constRef<GaussianBasisSet>basis, constRef<Integral> &integral) This constructor should be used when theMOIndexSpaceobject is the full orbital space.MOIndexSpace(std::stringname, constRef<MOIndexSpace> &orig_space, constRefSCMatrix&new_coefs, constRef<GaussianBasisSet> &new_basis) This constructor is a true hack introduced because I have no idea how to construct what I need. voidsave_data_state(StateOut&) Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. const std::stringname() const Returns the name of thisMOIndexSpace. constRef<GaussianBasisSet>basis() const Returns the AO basis set.Ref<Integral>integral() const Returns the integral factory used to instantiate the coefficient matrix. constRefSCMatrixcoefs() const Returns the coefficient matrix. constRefDiagSCMatrixevals() const Returns the 'eigenvalues' matrix. vector< int >mosym() const Returns the orbital symmetry array.IndexOrdermoorder() const Returns the order of the orbitals. intrank() const Returns the rank of the space. intfull_rank() const Returns the rank of the full space. intnblocks() const Returns the number of blocks. vector< int >nmo() const Returns the number of orbitals in each block. vector< int >offsets() const Returns the full-space index of the first orbital in each block. intto_full_space(const int i) const Returns the full-space index. size_tmemory_in_use() const Returns how much 'significant' (i.e. O^2) memory this object uses. voidExEnv::out0()) const Prints out this. voidsummary(std::ostream &os) const Produces a short summary.AdditionalInheritedMembersDetailed DescriptionClassMOIndexSpacedescribes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g. atomic orbitals). In general, such sets are subspaces of a full space of orbitals supported by the given basis. Orbitals can be symmetry- blocked, ordered by energy, etc. Examples of sets that can be described usingMOIndexSpaceare occupied MOs and virtual MOs.Constructor & Destructor Documentationsc::MOIndexSpace::MOIndexSpace(std::stringname,constRefSCMatrix&full_coefs,constRef<GaussianBasisSet>basis,constRef<Integral> &integral,constvector<int> &offsets,constvector<int> &nmopi,IndexOrdermoorder=symmetry,constRefDiagSCMatrix&evals=0)This function constructs anMOIndexSpacefrom (blocked) space full_coefs. Block i will contain vectors [ offsets[i], offsets[i]+nmopi[i]-1 ] . By default, the space maintains the same blocked structure and the same order within blocks as the original space (moorder=symmetry). If moorder=energy and eigenvalues evals are provided, then all vectors will be put in one block and sorted according to ascending evals.Parametersname-- the name of thisMOIndexSpacefull_coefs-- symmetry-blocked transformation coefficient matrix (AO by MO) for the full spacebasis-- basis setintegral-- integral factoryoffsets-- block offsetsnmopi-- new block sizesmoorder-- specifies new ordering of vectorsevals-- used to sort the vectorssc::MOIndexSpace::MOIndexSpace(std::stringname,constRefSCMatrix&full_coefs,constRef<GaussianBasisSet>basis,constRef<Integral> &integral,constRefDiagSCMatrix&evals,intnfzc,intnfzv,IndexOrdermoorder=energy)This constructor should be used when theMOIndexSpaceobject is a subspace of a full orbital space. Similarly to the previous constructor, it constructs anMOIndexSpaceobject using a symmetry- blocked transformation coefficient matrix (AO by MO) for the full space, basis set, 'eigenvalues' and the number of orbitals with lowest (nfzc) and highest (nfzv) eigenvalues to be dropped. The orbitals in the constructed space are ordered by energy.sc::MOIndexSpace::MOIndexSpace(std::stringname,constRefSCMatrix&full_coefs,constRef<GaussianBasisSet>basis,constRef<Integral> &integral)This constructor should be used when theMOIndexSpaceobject is the full orbital space. The orbitals will be symmetry-blocked.sc::MOIndexSpace::MOIndexSpace(std::stringname,constRef<MOIndexSpace> &orig_space,constRefSCMatrix&new_coefs,constRef<GaussianBasisSet> &new_basis)This constructor is a true hack introduced because I have no idea how to construct what I need. It will copy orig_space but replace it's coefs with new_coefs, and its basis with new_basis.Member Function Documentationvoidsc::MOIndexSpace::save_data_state(StateOut&)[virtual]Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented fromsc::SavableState.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Dec 2 2021 sc::MOIndexSpace(3)

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