occ::xtb::ExternalXtbCalculator Class Reference

External-process GFN1/GFN2 driver: shells out to an xtb binary and exchanges geometry/energy via fixed-name files in the current working directory. More...

#include <xtb_wrapper.h>

Public Types
enum class	Method { GFN1 , GFN2 }

Public Member Functions
	ExternalXtbCalculator (const occ::core::Molecule &mol)
	ExternalXtbCalculator (const occ::core::Dimer &dimer)
	ExternalXtbCalculator (const occ::core::Molecule &mol, Method method)
	ExternalXtbCalculator (const occ::core::Dimer &dimer, Method method)
	ExternalXtbCalculator (const occ::crystal::Crystal &crystal)
	ExternalXtbCalculator (const occ::crystal::Crystal &crystal, Method method)
double	single_point_energy ()
const auto &	positions () const
const auto &	lattice_vectors () const
const auto &	virial () const
const auto &	gradients () const
const auto &	partial_charges () const
void	set_charge (double c)
void	set_num_unpaired_electrons (int n)
void	set_accuracy (double accuracy)
void	set_max_iterations (int iterations)
void	set_temperature (double temp)
void	set_mixer_damping (double damping_factor)
Vec	charges () const
Mat	bond_orders () const
int	num_atoms () const
void	update_structure (const Mat3N &positions)
void	update_structure (const Mat3N &positions, const Mat3 &lattice)
void	set_solvent (const std::string &solvent_name)
void	set_solvation_model (const std::string &)
occ::crystal::Crystal	to_crystal () const
occ::core::Molecule	to_molecule () const

Detailed Description

External-process GFN1/GFN2 driver: shells out to an xtb binary and exchanges geometry/energy via fixed-name files in the current working directory.

Warning

Not safe for parallel use (the fixed file names race across threads) and requires xtb on PATH. Prefer the in-process XtbCalculator (xtb_calculator.h); this class is retained for validation against a reference xtb binary.

Member Enumeration Documentation

Method

enum class occ::xtb::ExternalXtbCalculator::Method

strong

Enumerator
GFN1
GFN2

Constructor & Destructor Documentation

ExternalXtbCalculator() [1/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator

(

const occ::core::Molecule &

mol

)

ExternalXtbCalculator() [2/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator

(

const occ::core::Dimer &

dimer

)

ExternalXtbCalculator() [3/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator	(	const occ::core::Molecule &	mol,
		Method	method
	)

ExternalXtbCalculator() [4/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator	(	const occ::core::Dimer &	dimer,
		Method	method
	)

ExternalXtbCalculator() [5/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator

(

const occ::crystal::Crystal &

crystal

)

ExternalXtbCalculator() [6/6]

occ::xtb::ExternalXtbCalculator::ExternalXtbCalculator	(	const occ::crystal::Crystal &	crystal,
		Method	method
	)

Member Function Documentation

bond_orders()

Mat occ::xtb::ExternalXtbCalculator::bond_orders

(

)

const

charges()

Vec occ::xtb::ExternalXtbCalculator::charges

(

)

const

gradients()

const auto & occ::xtb::ExternalXtbCalculator::gradients ( ) const

inline

lattice_vectors()

const auto & occ::xtb::ExternalXtbCalculator::lattice_vectors ( ) const

inline

num_atoms()

int occ::xtb::ExternalXtbCalculator::num_atoms ( ) const

inline

partial_charges()

const auto & occ::xtb::ExternalXtbCalculator::partial_charges ( ) const

inline

positions()

const auto & occ::xtb::ExternalXtbCalculator::positions ( ) const

inline

set_accuracy()

void occ::xtb::ExternalXtbCalculator::set_accuracy

(

double

accuracy

)

set_charge()

void occ::xtb::ExternalXtbCalculator::set_charge

(

double

c

)

set_max_iterations()

void occ::xtb::ExternalXtbCalculator::set_max_iterations

(

int

iterations

)

set_mixer_damping()

void occ::xtb::ExternalXtbCalculator::set_mixer_damping

(

double

damping_factor

)

set_num_unpaired_electrons()

void occ::xtb::ExternalXtbCalculator::set_num_unpaired_electrons

(

int

n

)

set_solvation_model()

void occ::xtb::ExternalXtbCalculator::set_solvation_model

(

const std::string &

)

set_solvent()

void occ::xtb::ExternalXtbCalculator::set_solvent

(

const std::string &

solvent_name

)

set_temperature()

void occ::xtb::ExternalXtbCalculator::set_temperature

(

double

temp

)

single_point_energy()

double occ::xtb::ExternalXtbCalculator::single_point_energy

(

)

to_crystal()

occ::crystal::Crystal occ::xtb::ExternalXtbCalculator::to_crystal

(

)

const

to_molecule()

occ::core::Molecule occ::xtb::ExternalXtbCalculator::to_molecule

(

)

const

update_structure() [1/2]

void occ::xtb::ExternalXtbCalculator::update_structure

(

const Mat3N &

positions

)

update_structure() [2/2]

void occ::xtb::ExternalXtbCalculator::update_structure	(	const Mat3N &	positions,
		const Mat3 &	lattice
	)

virial()

const auto & occ::xtb::ExternalXtbCalculator::virial ( ) const

inline

---

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

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