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template<typename Tile , typename Policy > |
auto | mpqc::lcao::make_closed_shell_canonical_orbitals (AOFactory< Tile, Policy > &ao_factory, std::size_t ndocc, std::size_t target_blocksize) |
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template<typename Tile , typename Policy , class TArray > |
void | mpqc::lcao::init_closed_shell_canonical_sdref_subspaces (LCAOFactory< Tile, Policy > &lcao_factory, const CanonicalOrbitalSpace< TArray > &c_space, std::size_t ndocc, std::size_t n_frozen_core, std::size_t n_frozen_uocc, std::size_t occ_blksize, std::size_t uocc_blksize) |
| populates the LCAOFactory object with the canonical single-determinant closed-shell reference state orbital spaces More...
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template<typename Tile , typename Policy , class TArray > |
void | mpqc::lcao::init_closed_shell_sdref_subspaces (AOFactory< Tile, Policy > &ao_factory, const PopulatedOrbitalSpace< TArray > &p_space, std::size_t ndocc, std::size_t n_frozen_core, std::size_t occ_blksize, std::size_t unocc_blksize, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, bool cluster_occupied_orbitals=true) |
| populates the LCAOFactory object with the single-determinant closed-shell reference state orbital spaces. More...
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template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS> |
void | mpqc::lcao::populate_subspaces_from_closed_shell_sdref (std::shared_ptr< lcao::Wavefunction > ref_wfn, double target_ref_precision, std::size_t ndocc, std::size_t n_frozen_core, std::size_t n_frozen_uocc, std::size_t occ_blksize, std::size_t uocc_blksize, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, bool cluster_occupied_orbitals=true) |
| static methods for populating orbital spaces ///////////////////////////// More...
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template<typename Tile , typename Policy > |
auto | mpqc::lcao::init_closed_shell_dualbasis_eigen_solve_svd (LCAOFactory< Tile, Policy > &lcao_factory, Eigen::VectorXd &ens, std::size_t nocc, const Molecule &mols, bool frozen_core, std::size_t occ_blocksize, std::size_t vir_blocksize) |
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