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MPQC
3.0.0-alpha
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Modules | |
| mpqc.Chemistry.ElectronicStructure.OneBody.HF | |
| mpqc.Chemistry.ElectronicStructure.OneBody.HF.CADF | |
Classes | |
| class | sc::PopulatedOrbitalSpace |
| PopulatedOrbitalSpace is an OrbitalSpace populated with a density. More... | |
| class | sc::RefWavefunction |
| RefWavefunction represents the reference wave function (or, more generally, a state) used as a starting point for the introduction of electron correlation. More... | |
| class | sc::SD_RefWavefunction |
| RefWavefunction specialization for a single-determinant wave function. More... | |
| class | sc::Extern_RefWavefunction |
| RefWavefunction specialization that is not an adaptor to a Wavefunction object. More... | |
| struct | sc::RefWavefunctionFactory |
| This factory produces the RefWavefunction that corresponds to the type of ref object. More... | |
| class | sc::ExtendedHuckelWfn |
| This computes the extended Huckel energy and wavefunction. More... | |
| class | sc::FEMO |
| Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration. More... | |
| class | sc::HundsFEMOSeeker |
| Finds the FEMO configuration that corresponds to the maximum multiplicity. More... | |
| class | sc::OneBodyWavefunction |
| A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More... | |
| class | sc::HCoreWfn |
| This is useful as an initial guess for other one body wavefunctions. Produces high-spin electron configurations. More... | |
| class | sc::DecoratedOrbital< Attributes > |
| Orbital = index + attributes. More... | |
| struct | sc::MolecularOrbitalAttributes |
| MO is irrep, energy, occupation number. More... | |
| struct | sc::MolecularSpinOrbitalAttributes |
| Same as MolecularOrbitalAttributes, plus spin. More... | |
| struct | sc::ParticleHoleOrbitalAttributes |
| Describes particle-hole attributes of orbitals. More... | |
| struct | sc::SymmetryMOOrder |
| order by symmetry first, then by energy, then by occ num More... | |
| struct | sc::EnergyMOOrder< EnergyCompare > |
| order by energy first, then by symmetry. EnergyCompare specifies the weak strict ordering of orbitals wrt energy More... | |
| struct | sc::CorrelatedMOOrder |
| order by occupation first, then by symmetry, then by energy More... | |
| struct | sc::CorrelatedSpinMOOrder |
| order by occupation first, then by spin, then by symmetry, then by energy More... | |
| struct | sc::MolecularOrbitalMask< Attribute, AttributeContainer, Compare > |
| mask out first n MOs in the order defined by Compare. By default mask the n lowest-energy MOs More... | |
| class | sc::OrbitalSpace |
| Class OrbitalSpace describes a range of orbitals that are linear combinations of Gaussian basis functions (e.g. More... | |
| class | sc::CannotConstructMap |
| class | sc::ParsedOrbitalSpaceKey |
| Parses keys of OrbitalSpace. More... | |
| class | sc::ParsedTransformedOrbitalSpaceKey |
| Parses keys of a "transformed" OrbitalSpace. More... | |
| class | sc::OrderedOrbitalSpace< Order > |
| This is an OrbitalSpace ordered according to the Order type. More... | |
| class | sc::OrderedSpinOrbitalSpace< Order > |
| Same as OrderedOrbitalSpace, except for spin-orbitals. More... | |
| class | sc::MaskedOrbitalSpace |
| This is an OrbitalSpace produced from an existing one by masking out some Orbitals. More... | |
| class | sc::NonblockedOrbitalSpace |
| This is an OrbitalSpace produced from an existing one by getting rid of the blocking. More... | |
| class | sc::AtomicOrbitalSpace |
| This is an OrbitalSpace describing a set of atomic orbitals. More... | |
| class | sc::OrbitalSpaceUnion |
| This is a union of two OrbitalSpaces s1 and s2. More... | |
| class | sc::EmptyOrbitalSpace |
| This is an empty OrbitalSpace. More... | |
Typedefs | |
| typedef DecoratedOrbital< unsigned int > | sc::BlockedOrbital |
| Orbital in a blocked space. | |
| typedef DecoratedOrbital< MolecularOrbitalAttributes > | sc::MolecularOrbital |
| typedef DecoratedOrbital< MolecularSpinOrbitalAttributes > | sc::MolecularSpinOrbital |
| typedef std::vector< unsigned int > | sc::MOIndexMap |
| typedef std::vector< std::pair< unsigned int, double > > | sc::SparseMOIndexMap |
| typedef Registry< std::string, Ref< OrbitalSpace >, detail::NonsingletonCreationPolicy, std::equal_to< std::string >, RefObjectEqual< OrbitalSpace > > | sc::OrbitalSpaceRegistry |
| registry of globally-known OrbitalSpace objects | |
| typedef Registry< Ref< GaussianBasisSet >, Ref< OrbitalSpace >, detail::NonsingletonCreationPolicy, std::equal_to< Ref< GaussianBasisSet > >, RefObjectEqual< OrbitalSpace > > | sc::AOSpaceRegistry |
| registry of globally-known OrbitalSpace objects that describe AO basis spaces | |
Functions | |
| Ref< OrbitalSpace > | sc::compute_canonvir_space (const Ref< FockBuildRuntime > &fb_rtime, const Ref< OrbitalSpace > &A, SpinCase1 spin) |
| canonicalize A | |
| void | sc::add_ao_space (const Ref< GaussianBasisSet > &bs, const Ref< Integral > &ints, const Ref< AOSpaceRegistry > &aoreg, const Ref< OrbitalSpaceRegistry > oreg) |
| construct and add an AO space to aoreg and oreg | |
| void | sc::remove_ao_space (const Ref< GaussianBasisSet > &bs, const Ref< AOSpaceRegistry > &aoreg, const Ref< OrbitalSpaceRegistry > oreg) |
| undo the effect of add_ao_space() | |
| bool | sc::operator== (const OrbitalSpace &space1, const OrbitalSpace &space2) |
| MOIndexMap | sc::operator<< (const OrbitalSpace &space2, const OrbitalSpace &space1) |
| s2<<s1 returns map from s1 to s2. More... | |
| std::vector< int > | sc::map (const OrbitalSpace &space2, const OrbitalSpace &space1, bool expect_same_bases=true) |
| same as operator<<(), except if some orbital in space1 is not contained in space2, map it to -1. More... | |
| SparseMOIndexMap | sc::sparsemap (const OrbitalSpace &space2, const OrbitalSpace &space1, double hardzero=1e-12) |
| sparsemap(s2,s1) returns a sparse one-to-one map from s1 to s2. More... | |
| RefSCMatrix | sc::transform (const OrbitalSpace &space2, const OrbitalSpace &space1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) |
| transform(s2,s1) returns matrix that transforms s1 to s2. More... | |
| RefSCMatrix | sc::overlap (const OrbitalSpace &space2, const OrbitalSpace &space1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) |
| overlap(s2,s1) returns the overlap matrix between s2 and s1. More... | |
| bool | sc::in (const OrbitalSpace &s1, const OrbitalSpace &s2) |
| in(s1,s2) returns true if s1 is in s2 | |
| std::pair< std::string, Ref< OrbitalSpace > > | sc::make_keyspace_pair (const Ref< OrbitalSpace > &space, SpinCase1 spin=AnySpinCase1) |
| helper function to form a key/space pair from a OrbitalSpace | |
| std::string | sc::new_unique_key (const Ref< OrbitalSpaceRegistry > &oreg) |
| helper function to create a key basename (i.e. More... | |
Classes/functions related to one-body models of electronic structure.
| std::vector<int> sc::map | ( | const OrbitalSpace & | space2, |
| const OrbitalSpace & | space1, | ||
| bool | expect_same_bases = true |
||
| ) |
same as operator<<(), except if some orbital in space1 is not contained in space2, map it to -1.
| expect_same_bases | setting to true will enforce space1.basis() == space2.basis() |
| std::string sc::new_unique_key | ( | const Ref< OrbitalSpaceRegistry > & | oreg | ) |
helper function to create a key basename (i.e.
without the spin label) that is guaranteed for any spin to not be found in this OrbitalSpaceRegistry
| MOIndexMap sc::operator<< | ( | const OrbitalSpace & | space2, |
| const OrbitalSpace & | space1 | ||
| ) |
s2<<s1 returns map from s1 to s2.
Throws CannotConstructMap if map cannot be constructed. Map can be constructed if and only if: 1) s1.basis() == s2.basis() 2) s1.integral() == s2.integral() 2) s1.rank() <= s2.rank() 3) for every MO in s1 there is an identical (for now, including phase) MO in s2
| RefSCMatrix sc::overlap | ( | const OrbitalSpace & | space2, |
| const OrbitalSpace & | space1, | ||
| const Ref< SCMatrixKit > & | kit = SCMatrixKit::default_matrixkit() |
||
| ) |
overlap(s2,s1) returns the overlap matrix between s2 and s1.
It can be computed if 1) s1.integral() is compatible with s2.integral() The matrix has dimensions of s2.coefs().coldim() and s1.coefs().coldim() and is allocated using kit. Throws if the overlap cannot be computed.
Referenced by sc::SingleReference_R12Intermediates< T >::xy().
| SparseMOIndexMap sc::sparsemap | ( | const OrbitalSpace & | space2, |
| const OrbitalSpace & | space1, | ||
| double | hardzero = 1e-12 |
||
| ) |
sparsemap(s2,s1) returns a sparse one-to-one map from s1 to s2.
Throws CannotConstructMap if map cannot be constructed. Map can be constructed if and only if: 1) s1.basis() == s2.basis() 2) s1.integral() == s2.integral() 2) s1.rank() <= s2.rank() 3) for every MO in s1 there is an MO in s2 that differs by at most the sign.
| RefSCMatrix sc::transform | ( | const OrbitalSpace & | space2, |
| const OrbitalSpace & | space1, | ||
| const Ref< SCMatrixKit > & | kit = SCMatrixKit::default_matrixkit() |
||
| ) |
transform(s2,s1) returns matrix that transforms s1 to s2.
Throws CannotConstructMap if the transform cannot be constructed. The transform can only be constructed if 1) s1.integral() == s2.integral() 2) s1.rank() >= s2.rank() 3) overlap of s1.basis() and s2.basis() is not zero
the returned matrix has dimensions of s2.coefs().coldim() and s1.coefs().coldim() and is allocated using kit.
Referenced by sc::TwoBodyFockMatrixBuilder< bra_eq_ket >::TwoBodyFockMatrixBuilder().