occ::qm::SCF< Procedure > Struct Template Reference

#include <scf.h>

Collaboration diagram for occ::qm::SCF< Procedure >:

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_point_charges (const PointChargeList &charges)
void	set_external_potential (const Mat &V_ext)
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::CDIIS	diis
occ::qm::EDIIS	ediis
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()

template<SCFMethod P>

void occ::qm::SCF< P >::set_external_potential

(

const Mat &

V_ext

)

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

)

set_point_charges()

template<SCFMethod P>

void occ::qm::SCF< P >::set_point_charges

(

const PointChargeList &

charges

)

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_settings

template<SCFMethod Procedure>

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

ctx

template<SCFMethod Procedure>

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

diis

template<SCFMethod Procedure>

occ::qm::CDIIS occ::qm::SCF< Procedure >::diis

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

ediis

template<SCFMethod Procedure>

occ::qm::EDIIS occ::qm::SCF< Procedure >::ediis

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:

• /home/runner/work/occ/occ/include/occ/qm/scf.h
• /home/runner/work/occ/occ/include/occ/qm/scf_impl.h