occ::qm::GradientEvaluator< Proc > Class Template Reference

#include <gradients.h>

Public Member Functions
	GradientEvaluator (Proc &p)
void	set_dispersion_d4 (const std::string &functional)
	Enable D4 dispersion correction.
void	set_dispersion_callback (DispersionGradientFunc callback)
	Supply an external dispersion-gradient correction (e.g.
Mat3N	nuclear_repulsion () const
Mat3N	electronic (const MolecularOrbitals &mo)
const Mat3N &	operator() (const MolecularOrbitals &mo)

Constructor & Destructor Documentation

GradientEvaluator()

template<typename Proc >

occ::qm::GradientEvaluator< Proc >::GradientEvaluator ( Proc &  p )

inlineexplicit

Member Function Documentation

electronic()

template<typename Proc >

Mat3N occ::qm::GradientEvaluator< Proc >::electronic ( const MolecularOrbitals &  mo )

inline

nuclear_repulsion()

template<typename Proc >

Mat3N occ::qm::GradientEvaluator< Proc >::nuclear_repulsion ( ) const

inline

operator()()

template<typename Proc >

const Mat3N & occ::qm::GradientEvaluator< Proc >::operator() ( const MolecularOrbitals &  mo )

inline

set_dispersion_callback()

template<typename Proc >

void occ::qm::GradientEvaluator< Proc >::set_dispersion_callback ( DispersionGradientFunc  callback )

inline

Supply an external dispersion-gradient correction (e.g.

XDM).

The callback is invoked with (basis, mo, charge) and returns {energy, gradient}. Kept generic so corrections defined in libraries above occ_qm can be injected without occ_qm depending on them.

set_dispersion_d4()

template<typename Proc >

void occ::qm::GradientEvaluator< Proc >::set_dispersion_d4 ( const std::string &  functional )

inline

Enable D4 dispersion correction.

Parameters

functional

DFT functional name for D4 parameters (e.g., "pbe", "b3lyp")

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

• /home/runner/work/occ/occ/include/occ/qm/gradients.h