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Public Member Functions | List of all members
occ::disp::D4Dispersion Class Reference

#include <d4.h>

Public Member Functions

 D4Dispersion (std::vector< core::Atom > atoms, RefqMode mode=RefqMode::GFN2)
 
void set_damping (const D4Damping &d)
 
void set_scaling (const D4Scaling &s)
 
void set_refq_mode (RefqMode m)
 
RefqMode refq_mode () const
 
void set_functional (const std::string &functional)
 
void set_charges (const Vec &q_atomic)
 
void set_charges_eeq (double net_charge=0.0)
 
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
 
double energy_periodic (const occ::Mat3 &lattice_bohr) const
 
occ::Vec covalent_coordination_numbers () const
 
occ::Vec covalent_coordination_numbers_periodic (const occ::Mat3 &lattice_bohr) const
 

Constructor & Destructor Documentation

◆ D4Dispersion()

occ::disp::D4Dispersion::D4Dispersion ( std::vector< core::Atom >  atoms,
RefqMode  mode = RefqMode::GFN2 
)
explicit

Member Function Documentation

◆ covalent_coordination_numbers()

occ::Vec occ::disp::D4Dispersion::covalent_coordination_numbers ( ) const

◆ covalent_coordination_numbers_periodic()

occ::Vec occ::disp::D4Dispersion::covalent_coordination_numbers_periodic ( const occ::Mat3 &  lattice_bohr) const

◆ energy()

double occ::disp::D4Dispersion::energy ( ) const

◆ energy_and_gradient()

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

◆ energy_periodic()

double occ::disp::D4Dispersion::energy_periodic ( const occ::Mat3 &  lattice_bohr) const

◆ refq_mode()

RefqMode occ::disp::D4Dispersion::refq_mode ( ) const
inline

◆ set_charges()

void occ::disp::D4Dispersion::set_charges ( const Vec &  q_atomic)
inline

◆ set_charges_eeq()

void occ::disp::D4Dispersion::set_charges_eeq ( double  net_charge = 0.0)

◆ set_cutoffs()

void occ::disp::D4Dispersion::set_cutoffs ( double  disp2 = 60.0,
double  disp3 = 40.0,
double  cn = 30.0 
)
inline

◆ set_damping()

void occ::disp::D4Dispersion::set_damping ( const D4Damping &  d)
inline

◆ set_functional()

void occ::disp::D4Dispersion::set_functional ( const std::string &  functional)

◆ set_refq_mode()

void occ::disp::D4Dispersion::set_refq_mode ( RefqMode  m)
inline

◆ set_scaling()

void occ::disp::D4Dispersion::set_scaling ( const D4Scaling &  s)
inline

◆ update_positions()

void occ::disp::D4Dispersion::update_positions ( const std::vector< core::Atom > &  atoms)
The documentation for this class was generated from the following file: