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Classes | Public Member Functions | List of all members
occ::xdm::XDM Class Reference

#include <xdm.h>

Classes

struct  Parameters
 

Public Member Functions

 XDM (const occ::qm::AOBasis &basis, int charge=0, const Parameters &params={0.7, 1.4})
 
double energy (const occ::qm::MolecularOrbitals &mo)
 
const Mat3N & forces (const occ::qm::MolecularOrbitals &mo)
 
const auto & moments () const
 
const auto & hirshfeld_charges () const
 
const auto & atom_volume () const
 
const auto & free_atom_volume () const
 
const auto & polarizabilities () const
 
const auto & parameters () const
 

Constructor & Destructor Documentation

◆ XDM()

occ::xdm::XDM::XDM ( const occ::qm::AOBasis &  basis,
int  charge = 0,
const Parameters &  params = {0.7, 1.4} 
)

Member Function Documentation

◆ atom_volume()

const auto & occ::xdm::XDM::atom_volume ( ) const
inline

◆ energy()

double occ::xdm::XDM::energy ( const occ::qm::MolecularOrbitals &  mo)

◆ forces()

const Mat3N & occ::xdm::XDM::forces ( const occ::qm::MolecularOrbitals &  mo)

◆ free_atom_volume()

const auto & occ::xdm::XDM::free_atom_volume ( ) const
inline

◆ hirshfeld_charges()

const auto & occ::xdm::XDM::hirshfeld_charges ( ) const
inline

◆ moments()

const auto & occ::xdm::XDM::moments ( ) const
inline

◆ parameters()

const auto & occ::xdm::XDM::parameters ( ) const
inline

◆ polarizabilities()

const auto & occ::xdm::XDM::polarizabilities ( ) const
inline
The documentation for this class was generated from the following file: