•All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Modules Pages
Search Results
lcao_wfn.ipp File Reference
#include "mpqc/chemistry/qc/lcao/wfn/fwd.h"#include "mpqc/chemistry/qc/lcao/factory/util.h"#include "mpqc/chemistry/qc/lcao/integrals/direct_tile.h"#include "mpqc/chemistry/qc/lcao/integrals/make_engine.h"#include "mpqc/chemistry/qc/lcao/integrals/task_integrals.h"#include "mpqc/chemistry/qc/lcao/scf/clusterd_coeffs.h"#include "mpqc/chemistry/qc/lcao/scf/orbital_localization.h"#include "mpqc/math/external/eigen/util.h"#include "mpqc/math/linalg/diagonal_array.h"#include "mpqc/util/meta/make_array.h"#include "mpqc/util/misc/time.h"#include "mpqc/chemistry/qc/lcao/wfn/lcao_wfn.h"
Include dependency graph for lcao_wfn.ipp:
This graph shows which files directly or indirectly include this file:
Namespaces | |
| mpqc | |
| The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
| mpqc::lcao | |
Macros | |
| #define MPQC4_SRC_MPQC_CHEMISTRY_QC_WFN_LCAO_WFN_IPP_ | |
Functions | |
| 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) | |
| 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... | |
| 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... | |
| 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... | |
| 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) | |
Macro Definition Documentation
◆ MPQC4_SRC_MPQC_CHEMISTRY_QC_WFN_LCAO_WFN_IPP_
| #define MPQC4_SRC_MPQC_CHEMISTRY_QC_WFN_LCAO_WFN_IPP_ |
