occ::disp::D4Dispersion Class Reference

#include <dftd4.h>

Public Member Functions
	D4Dispersion (const occ::core::Molecule &)
	D4Dispersion (const std::vector< occ::core::Atom > &atoms)
bool	set_functional (const std::string &functional)
void	set_parameters (const dftd4::dparam &parameters)
double	energy () const
std::pair< double, Mat3N >	energy_and_gradient () const
void	set_charge (int charge)
void	set_atoms (const std::vector< occ::core::Atom > &atoms)

Constructor & Destructor Documentation

D4Dispersion() [1/2]

occ::disp::D4Dispersion::D4Dispersion

(

const occ::core::Molecule &

)

D4Dispersion() [2/2]

occ::disp::D4Dispersion::D4Dispersion

(

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

atoms

)

Member Function Documentation

energy()

double occ::disp::D4Dispersion::energy

(

)

const

energy_and_gradient()

std::pair< double, Mat3N > occ::disp::D4Dispersion::energy_and_gradient

(

)

const

set_atoms()

void occ::disp::D4Dispersion::set_atoms

(

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

atoms

)

set_charge()

void occ::disp::D4Dispersion::set_charge ( int  charge )

inline

set_functional()

bool occ::disp::D4Dispersion::set_functional

(

const std::string &

functional

)

set_parameters()

void occ::disp::D4Dispersion::set_parameters ( const dftd4::dparam &  parameters )

inline

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

• /home/runner/work/occ/occ/include/occ/disp/dftd4.h