occ::xtb::Gfn2Engine Class Reference

#include <gfn2_engine.h>

Public Member Functions
	Gfn2Engine (std::vector< core::Atom > atoms, Gfn2Parameters params)
void	update_positions (const std::vector< core::Atom > &atoms)
SccResult	single_point (const SccOptions &opts={}, bool include_multipoles=true)
SccResult	run_charge_only (const SccOptions &opts={})
SccResult	run_full (const SccOptions &opts={})
const std::vector< core::Atom > &	atoms () const
const Gfn2Parameters &	parameters () const
const gto::AOBasis &	basis () const
const ShellTable &	shell_table () const
const Mat &	overlap () const
const Mat &	gamma () const
const Mat &	h0 () const
const Vec &	coordination_numbers () const
double	repulsion_energy () const
const std::vector< int > &	bf_to_atom () const
qm::IntegralEngine &	engine ()
void	set_initial_shell_charges (const Vec &qsh_init)
void	set_solvation_model (std::shared_ptr< XtbSolvationModel > model)
const std::shared_ptr< XtbSolvationModel > &	solvation_model () const
const Vec &	last_shell_charges () const
const Mat &	spin_coupling (double scale) const

Constructor & Destructor Documentation

Gfn2Engine()

occ::xtb::Gfn2Engine::Gfn2Engine	(	std::vector< core::Atom >	atoms,
		Gfn2Parameters	params )

Member Function Documentation

atoms()

const std::vector< core::Atom > & occ::xtb::Gfn2Engine::atoms ( ) const

inline

basis()

const gto::AOBasis & occ::xtb::Gfn2Engine::basis ( ) const

inline

bf_to_atom()

const std::vector< int > & occ::xtb::Gfn2Engine::bf_to_atom ( ) const

inline

coordination_numbers()

const Vec & occ::xtb::Gfn2Engine::coordination_numbers ( ) const

inline

engine()

qm::IntegralEngine & occ::xtb::Gfn2Engine::engine ( )

inline

gamma()

const Mat & occ::xtb::Gfn2Engine::gamma ( ) const

inline

h0()

const Mat & occ::xtb::Gfn2Engine::h0 ( ) const

inline

last_shell_charges()

const Vec & occ::xtb::Gfn2Engine::last_shell_charges ( ) const

inline

overlap()

const Mat & occ::xtb::Gfn2Engine::overlap ( ) const

inline

parameters()

const Gfn2Parameters & occ::xtb::Gfn2Engine::parameters ( ) const

inline

repulsion_energy()

double occ::xtb::Gfn2Engine::repulsion_energy ( ) const

inline

run_charge_only()

SccResult occ::xtb::Gfn2Engine::run_charge_only ( const SccOptions & opts = {} )

inline

run_full()

SccResult occ::xtb::Gfn2Engine::run_full ( const SccOptions & opts = {} )

inline

set_initial_shell_charges()

void occ::xtb::Gfn2Engine::set_initial_shell_charges ( const Vec & qsh_init )

inline

set_solvation_model()

void occ::xtb::Gfn2Engine::set_solvation_model ( std::shared_ptr< XtbSolvationModel > model )

inline

shell_table()

const ShellTable & occ::xtb::Gfn2Engine::shell_table ( ) const

inline

single_point()

SccResult occ::xtb::Gfn2Engine::single_point	(	const SccOptions &	opts = {},
		bool	include_multipoles = true )

solvation_model()

const std::shared_ptr< XtbSolvationModel > & occ::xtb::Gfn2Engine::solvation_model ( ) const

inline

spin_coupling()

const Mat & occ::xtb::Gfn2Engine::spin_coupling

(

double

scale

)

const

update_positions()

void occ::xtb::Gfn2Engine::update_positions

(

const std::vector< core::Atom > &

atoms

)

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The documentation for this class was generated from the following file:

• /home/runner/work/occ/occ/include/occ/xtb/gfn2_engine.h