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"

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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_