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Public Member Functions | Public Attributes | List of all members
occ::qm::SCF< Procedure > Struct Template Reference

#include <scf.h>

Collaboration diagram for occ::qm::SCF< Procedure >:
[legend]

Public Member Functions

 SCF (Procedure &procedure, SpinorbitalKind sk=SpinorbitalKind::Restricted)
 
int n_alpha () const
 
int n_beta () const
 
int charge () const
 
int multiplicity () const
 
void set_charge (int c)
 
void set_multiplicity (int m)
 
Wavefunction wavefunction () const
 
void set_charge_multiplicity (int chg, unsigned int mult)
 
void update_occupied_orbital_count ()
 
const std::vector< occ::core::Atom > & atoms () const
 
const MolecularOrbitals & molecular_orbitals () const
 
Mat compute_soad (const Mat &overlap_minbs) const
 
void set_conditioning_orthogonalizer ()
 
void set_core_matrices ()
 
void set_initial_guess_from_wfn (const Wavefunction &wfn)
 
void compute_initial_guess ()
 
void compute_sap_guess ()
 
void set_external_potential (const Mat &V_ext_single, double nuclear_energy, std::string_view label)
 Generic external-potential entry point.
 
template<typename Model >
requires ExternalPotential<Model, Procedure>
void set_external_potential (const Model &model)
 Convenience overload: takes any ExternalPotential model and forwards the matrix/energy/label it produces.
 
void update_scf_energy (bool incremental)
 
const char * scf_kind () const
 
double compute_scf_energy ()
 

Public Attributes

occ::qm::SCFConvergenceSettings convergence_settings
 
Procedure & m_procedure
 
SCFContext ctx
 
int maxiter {100}
 
int iter = 0
 
double diis_error {1.0}
 
double ediff_rel = 0.0
 
double total_time {0.0}
 
occ::qm::ConvergenceAccelerator convergence_accelerator
 
bool reset_incremental_fock_formation {false}
 
bool incremental_Fbuild_started {false}
 
double next_reset_threshold {0.0}
 
size_t last_reset_iteration {0}
 
bool m_have_initial_guess {false}
 

Constructor & Destructor Documentation

◆ SCF()

template<SCFMethod Procedure>
occ::qm::SCF< P >::SCF ( Procedure &  procedure,
SpinorbitalKind  sk = SpinorbitalKind::Restricted 
)

Member Function Documentation

◆ atoms()

template<SCFMethod P>
const std::vector< occ::core::Atom > & occ::qm::SCF< P >::atoms ( ) const

◆ charge()

template<SCFMethod P>
int occ::qm::SCF< P >::charge ( ) const

◆ compute_initial_guess()

template<SCFMethod P>
void occ::qm::SCF< P >::compute_initial_guess ( )

◆ compute_sap_guess()

template<SCFMethod P>
void occ::qm::SCF< P >::compute_sap_guess ( )

◆ compute_scf_energy()

template<SCFMethod P>
double occ::qm::SCF< P >::compute_scf_energy ( )

◆ compute_soad()

template<SCFMethod P>
Mat occ::qm::SCF< P >::compute_soad ( const Mat &  overlap_minbs) const

◆ molecular_orbitals()

template<SCFMethod P>
const MolecularOrbitals & occ::qm::SCF< P >::molecular_orbitals ( ) const

◆ multiplicity()

template<SCFMethod P>
int occ::qm::SCF< P >::multiplicity ( ) const

◆ n_alpha()

template<SCFMethod P>
int occ::qm::SCF< P >::n_alpha ( ) const

◆ n_beta()

template<SCFMethod P>
int occ::qm::SCF< P >::n_beta ( ) const

◆ scf_kind()

template<SCFMethod P>
const char * occ::qm::SCF< P >::scf_kind ( ) const
inline

◆ set_charge()

template<SCFMethod P>
void occ::qm::SCF< P >::set_charge ( int  c)

◆ set_charge_multiplicity()

template<SCFMethod P>
void occ::qm::SCF< P >::set_charge_multiplicity ( int  chg,
unsigned int  mult 
)

◆ set_conditioning_orthogonalizer()

template<SCFMethod P>
void occ::qm::SCF< P >::set_conditioning_orthogonalizer ( )

◆ set_core_matrices()

template<SCFMethod P>
void occ::qm::SCF< P >::set_core_matrices ( )

◆ set_external_potential() [1/2]

template<SCFMethod P>
void occ::qm::SCF< P >::set_external_potential ( const Mat &  V_ext_single,
double  nuclear_energy,
std::string_view  label 
)

Generic external-potential entry point.

V_ext_single is a single nbf x nbf one-electron operator in the AO basis — SCF expands it into the correct spin block(s) of ctx.V_ext. Records nuclear.<label> and arranges electronic.<label> to be updated each iteration. Pass any matrix and energy you like; the caller's choice of label ends up in the final energy report.

◆ set_external_potential() [2/2]

template<SCFMethod Procedure>
template<typename Model >
requires ExternalPotential<Model, Procedure>
void occ::qm::SCF< Procedure >::set_external_potential ( const Model &  model)
inline

Convenience overload: takes any ExternalPotential model and forwards the matrix/energy/label it produces.

The model must satisfy ExternalPotential<Model, Procedure> from <occ/qm/external_potential.h>.

◆ set_initial_guess_from_wfn()

template<SCFMethod P>
void occ::qm::SCF< P >::set_initial_guess_from_wfn ( const Wavefunction &  wfn)

◆ set_multiplicity()

template<SCFMethod P>
void occ::qm::SCF< P >::set_multiplicity ( int  m)

◆ update_occupied_orbital_count()

template<SCFMethod P>
void occ::qm::SCF< P >::update_occupied_orbital_count ( )

◆ update_scf_energy()

template<SCFMethod P>
void occ::qm::SCF< P >::update_scf_energy ( bool  incremental)

◆ wavefunction()

template<SCFMethod P>
Wavefunction occ::qm::SCF< P >::wavefunction ( ) const

Member Data Documentation

◆ convergence_accelerator

template<SCFMethod Procedure>
occ::qm::ConvergenceAccelerator occ::qm::SCF< Procedure >::convergence_accelerator

◆ convergence_settings

template<SCFMethod Procedure>
occ::qm::SCFConvergenceSettings occ::qm::SCF< Procedure >::convergence_settings

◆ ctx

template<SCFMethod Procedure>
SCFContext occ::qm::SCF< Procedure >::ctx

◆ diis_error

template<SCFMethod Procedure>
double occ::qm::SCF< Procedure >::diis_error {1.0}

◆ ediff_rel

template<SCFMethod Procedure>
double occ::qm::SCF< Procedure >::ediff_rel = 0.0

◆ incremental_Fbuild_started

template<SCFMethod Procedure>
bool occ::qm::SCF< Procedure >::incremental_Fbuild_started {false}

◆ iter

template<SCFMethod Procedure>
int occ::qm::SCF< Procedure >::iter = 0

◆ last_reset_iteration

template<SCFMethod Procedure>
size_t occ::qm::SCF< Procedure >::last_reset_iteration {0}

◆ m_have_initial_guess

template<SCFMethod Procedure>
bool occ::qm::SCF< Procedure >::m_have_initial_guess {false}

◆ m_procedure

template<SCFMethod Procedure>
Procedure& occ::qm::SCF< Procedure >::m_procedure

◆ maxiter

template<SCFMethod Procedure>
int occ::qm::SCF< Procedure >::maxiter {100}

◆ next_reset_threshold

template<SCFMethod Procedure>
double occ::qm::SCF< Procedure >::next_reset_threshold {0.0}

◆ reset_incremental_fock_formation

template<SCFMethod Procedure>
bool occ::qm::SCF< Procedure >::reset_incremental_fock_formation {false}

◆ total_time

template<SCFMethod Procedure>
double occ::qm::SCF< Procedure >::total_time {0.0}
The documentation for this struct was generated from the following files: