Page MPQC Object-Oriented Input

update when WavefunctionProperty parses wfn An interesting point is that if you look at the documentation for Energy, you will see that it doesn't read wfn keyword. The KeyVal constructor of a derived class will typically call the base class KeyVal constructors, hence the derived class will examine all keywords of base classes. If you follow the base classes of Energy up to the Properties class, you'll find that wfn is indeed read by the WavefunctionProperty class.

Class mpqc::lcao::cc::EOM_EA_CCSD< Tile, Policy >

docs, optimize code

Class mpqc::lcao::cc::EOM_IP_CCSD< Tile, Policy >

docs, optimize code

Class mpqc::lcao::AOWavefunction< Tile, Policy >

factor out the dependence on Gaussian basis into a WavefunctionPolicy

elaborate AOWavefunction documentation

Class mpqc::lcao::LCAOWavefunction< Tile, Policy >

elaborate LCAOWavefunction documentation

Class mpqc::lcao::PeriodicWavefunction

factor out the dependence on Gaussian basis into a WavefunctionPolicy This models wave function methods expressed in Gaussian AO basis.

elaborate PeriodicAOWavefunction documentation

Class mpqc::lcao::Wavefunction

elaborate Wavefunction documentation

Member mpqc::math::diagonal_matrix (TiledArray::TiledRange const &trange, double val, madness::World &world)

Finish diagonal matrix this is a little trickier than previous identity functions because it needs to gracefully handle non symmetric tiling.

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