MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::ACParameters< NDIM > Struct Template Reference

Contains all the parameters for the asymptotic correction. More...

#include <AC.h>

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Public Member Functions

 ACParameters ()
 
 ACParameters (const ACParameters &other)
 
void check (World &world)
 
bool initialize (Molecule molecule, std::string ac_data, double dft_coeff, double tot_charge)
 
void print (World &world)
 
template<typename Archive >
void serialize (Archive &ar)
 scheme for interpolation between xc-functional and 1/r-potential
 

Public Attributes

std::vector< atom_information< NDIM > > atoms_
 
double dft_coefficient_
 upper boundary for interpolation area
 
double e_ion_
 set true to use multipole approximation
 
double eh_
 ionisation energy of corresponding ion without ac
 
std::string interpolation_scheme_
 number of electrons
 
int num_elec_
 dft coefficient for hybrid functionals (=1.0 for non hybrid)
 
double R1_
 energy of the homo without ac
 
double R2_
 lower boundary interpolation area
 
bool use_mult_
 

Detailed Description

template<unsigned long int NDIM>
struct madness::ACParameters< NDIM >

Contains all the parameters for the asymptotic correction.

Constructor & Destructor Documentation

◆ ACParameters() [1/2]

template<unsigned long int NDIM>
madness::ACParameters< NDIM >::ACParameters ( )
inline

◆ ACParameters() [2/2]

template<unsigned long int NDIM>
madness::ACParameters< NDIM >::ACParameters ( const ACParameters< NDIM > &  other)
inline

Member Function Documentation

◆ check()

template<unsigned long int NDIM>
void madness::ACParameters< NDIM >::check ( World world)
inline

◆ initialize()

template<unsigned long int NDIM>
bool madness::ACParameters< NDIM >::initialize ( Molecule  molecule,
std::string  ac_data,
double  dft_coeff,
double  tot_charge 
)
inline

◆ print()

template<unsigned long int NDIM>
void madness::ACParameters< NDIM >::print ( World world)
inline

◆ serialize()

template<unsigned long int NDIM>
template<typename Archive >
void madness::ACParameters< NDIM >::serialize ( Archive &  ar)
inline

Member Data Documentation

◆ atoms_

template<unsigned long int NDIM>
std::vector< atom_information<NDIM> > madness::ACParameters< NDIM >::atoms_

◆ dft_coefficient_

template<unsigned long int NDIM>
double madness::ACParameters< NDIM >::dft_coefficient_

◆ e_ion_

template<unsigned long int NDIM>
double madness::ACParameters< NDIM >::e_ion_

◆ eh_

template<unsigned long int NDIM>
double madness::ACParameters< NDIM >::eh_

◆ interpolation_scheme_

template<unsigned long int NDIM>
std::string madness::ACParameters< NDIM >::interpolation_scheme_

◆ num_elec_

template<unsigned long int NDIM>
int madness::ACParameters< NDIM >::num_elec_

◆ R1_

template<unsigned long int NDIM>
double madness::ACParameters< NDIM >::R1_

◆ R2_

template<unsigned long int NDIM>
double madness::ACParameters< NDIM >::R2_

◆ use_mult_

template<unsigned long int NDIM>
bool madness::ACParameters< NDIM >::use_mult_

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