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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
Vec charge_potential () 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

◆ charge_potential()

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

◆ 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:
  • /home/runner/work/occ/occ/include/occ/disp/d4.h