occ::dft::NonLocalCorrelationFunctional Class Reference

#include <nonlocal_correlation.h>

Classes
struct	Parameters
struct	Result
struct	GradientResult

Public Types
enum class	Kind { VV10 }

Public Member Functions
	NonLocalCorrelationFunctional ()
void	set_parameters (const Parameters &params)
void	set_integration_grid (const gto::AOBasis &basis, const occ::numint::GridSettings &settings={ 110, 50, 50, 1e-7, false})
Result	operator() (const gto::AOBasis &, const qm::MolecularOrbitals &)
GradientResult	compute_gradient (const gto::AOBasis &, const qm::MolecularOrbitals &) const

Member Enumeration Documentation

Kind

enum class occ::dft::NonLocalCorrelationFunctional::Kind

strong

Enumerator
VV10

Constructor & Destructor Documentation

NonLocalCorrelationFunctional()

occ::dft::NonLocalCorrelationFunctional::NonLocalCorrelationFunctional

(

)

Member Function Documentation

compute_gradient()

GradientResult occ::dft::NonLocalCorrelationFunctional::compute_gradient	(	const gto::AOBasis &	,
		const qm::MolecularOrbitals &	) const

operator()()

Result occ::dft::NonLocalCorrelationFunctional::operator()	(	const gto::AOBasis &	,
		const qm::MolecularOrbitals &	)

set_integration_grid()

void occ::dft::NonLocalCorrelationFunctional::set_integration_grid	(	const gto::AOBasis &	basis,
		const occ::numint::GridSettings &	settings = { 110, 50, 50, 1e-7, false} )

set_parameters()

void occ::dft::NonLocalCorrelationFunctional::set_parameters

(

const Parameters &

params

)

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

• /home/runner/work/occ/occ/include/occ/dft/nonlocal_correlation.h