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Public Member Functions | List of all members
occ::qm::WolfSumCorrectedProcedure< Proc > Class Template Reference

#include <external_potential.h>

Public Member Functions

 WolfSumCorrectedProcedure (Proc &proc, const PointChargeList &point_charges, const std::vector< double > &molecular_charges, double alpha, double cutoff)
 
bool supports_incremental_fock_build () const
 
bool have_effective_core_potentials () const
 
bool usual_scf_energy () const
 
const auto & atoms () const
 
const auto & aobasis () const
 
auto nbf () const
 
int total_electrons () const
 
int active_electrons () const
 
double nuclear_repulsion_energy () const
 
void set_precision (double precision)
 
auto compute_kinetic_matrix () const
 
auto compute_overlap_matrix () const
 
auto compute_overlap_matrix_for_basis (const occ::qm::AOBasis &bs) const
 
auto compute_nuclear_attraction_matrix () const
 
auto compute_effective_core_potential_matrix () const
 
auto compute_schwarz_ints () const
 
auto compute_point_charge_interaction_matrix (const PointChargeList &pc) const
 
double nuclear_point_charge_interaction_energy (const PointChargeList &pc) const
 
Mat compute_fock (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
 
Mat compute_fock_mixed_basis (const MolecularOrbitals &mo_bs, const occ::qm::AOBasis &bs, bool is_shell_diagonal)
 
void update_core_hamiltonian (const MolecularOrbitals &mo, Mat &H)
 
void update_scf_energy (occ::core::EnergyComponents &energy, bool incremental) const
 
std::string name () const
 

Constructor & Destructor Documentation

◆ WolfSumCorrectedProcedure()

template<typename Proc >
occ::qm::WolfSumCorrectedProcedure< Proc >::WolfSumCorrectedProcedure ( Proc &  proc,
const PointChargeList &  point_charges,
const std::vector< double > &  molecular_charges,
double  alpha,
double  cutoff 
)
inline

Member Function Documentation

◆ active_electrons()

template<typename Proc >
int occ::qm::WolfSumCorrectedProcedure< Proc >::active_electrons ( ) const
inline

◆ aobasis()

template<typename Proc >
const auto & occ::qm::WolfSumCorrectedProcedure< Proc >::aobasis ( ) const
inline

◆ atoms()

template<typename Proc >
const auto & occ::qm::WolfSumCorrectedProcedure< Proc >::atoms ( ) const
inline

◆ compute_effective_core_potential_matrix()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_effective_core_potential_matrix ( ) const
inline

◆ compute_fock()

template<typename Proc >
Mat occ::qm::WolfSumCorrectedProcedure< Proc >::compute_fock ( const MolecularOrbitals &  mo,
const Mat &  Schwarz = Mat() 
) const
inline

◆ compute_fock_mixed_basis()

template<typename Proc >
Mat occ::qm::WolfSumCorrectedProcedure< Proc >::compute_fock_mixed_basis ( const MolecularOrbitals &  mo_bs,
const occ::qm::AOBasis &  bs,
bool  is_shell_diagonal 
)
inline

◆ compute_kinetic_matrix()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_kinetic_matrix ( ) const
inline

◆ compute_nuclear_attraction_matrix()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_nuclear_attraction_matrix ( ) const
inline

◆ compute_overlap_matrix()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_overlap_matrix ( ) const
inline

◆ compute_overlap_matrix_for_basis()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_overlap_matrix_for_basis ( const occ::qm::AOBasis &  bs) const
inline

◆ compute_point_charge_interaction_matrix()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_point_charge_interaction_matrix ( const PointChargeList &  pc) const
inline

◆ compute_schwarz_ints()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::compute_schwarz_ints ( ) const
inline

◆ have_effective_core_potentials()

template<typename Proc >
bool occ::qm::WolfSumCorrectedProcedure< Proc >::have_effective_core_potentials ( ) const
inline

◆ name()

template<typename Proc >
std::string occ::qm::WolfSumCorrectedProcedure< Proc >::name ( ) const
inline

◆ nbf()

template<typename Proc >
auto occ::qm::WolfSumCorrectedProcedure< Proc >::nbf ( ) const
inline

◆ nuclear_point_charge_interaction_energy()

template<typename Proc >
double occ::qm::WolfSumCorrectedProcedure< Proc >::nuclear_point_charge_interaction_energy ( const PointChargeList &  pc) const
inline

◆ nuclear_repulsion_energy()

template<typename Proc >
double occ::qm::WolfSumCorrectedProcedure< Proc >::nuclear_repulsion_energy ( ) const
inline

◆ set_precision()

template<typename Proc >
void occ::qm::WolfSumCorrectedProcedure< Proc >::set_precision ( double  precision)
inline

◆ supports_incremental_fock_build()

template<typename Proc >
bool occ::qm::WolfSumCorrectedProcedure< Proc >::supports_incremental_fock_build ( ) const
inline

◆ total_electrons()

template<typename Proc >
int occ::qm::WolfSumCorrectedProcedure< Proc >::total_electrons ( ) const
inline

◆ update_core_hamiltonian()

template<typename Proc >
void occ::qm::WolfSumCorrectedProcedure< Proc >::update_core_hamiltonian ( const MolecularOrbitals &  mo,
Mat &  H 
)
inline

◆ update_scf_energy()

template<typename Proc >
void occ::qm::WolfSumCorrectedProcedure< Proc >::update_scf_energy ( occ::core::EnergyComponents &  energy,
bool  incremental 
) const
inline

◆ usual_scf_energy()

template<typename Proc >
bool occ::qm::WolfSumCorrectedProcedure< Proc >::usual_scf_energy ( ) const
inline
The documentation for this class was generated from the following file: