occ::disp::D3Dispersion Class Reference

#include <d3.h>

Public Member Functions
	D3Dispersion (std::vector< core::Atom > atoms)
void	set_damping (const D3Damping &d)
void	set_functional (const std::string &functional)
void	set_cutoffs (double disp2=60.0, double disp3=40.0, double cn=30.0)
void	update_positions (const std::vector< core::Atom > &atoms)
double	energy () const
std::pair< double, Mat3N >	energy_and_gradient () const
Vec	coordination_numbers () const

Constructor & Destructor Documentation

D3Dispersion()

occ::disp::D3Dispersion::D3Dispersion ( std::vector< core::Atom > atoms )

explicit

Member Function Documentation

coordination_numbers()

Vec occ::disp::D3Dispersion::coordination_numbers

(

)

const

energy()

double occ::disp::D3Dispersion::energy

(

)

const

energy_and_gradient()

std::pair< double, Mat3N > occ::disp::D3Dispersion::energy_and_gradient

(

)

const

set_cutoffs()

void occ::disp::D3Dispersion::set_cutoffs ( double disp2 = 60.0, double disp3 = 40.0, double cn = 30.0 )

inline

set_damping()

void occ::disp::D3Dispersion::set_damping ( const D3Damping & d )

inline

set_functional()

void occ::disp::D3Dispersion::set_functional

(

const std::string &

functional

)

update_positions()

void occ::disp::D3Dispersion::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/disp/d3.h