madness::ACParameters< NDIM > Struct Template Reference

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

#include <AC.h>

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

References dft_coefficient_, e_ion_, eh_, interpolation_scheme_, num_elec_, R1_, R2_, and use_mult_.

Referenced by ACParameters().

ACParameters() [2/2]

template<unsigned long int NDIM>

madness::ACParameters< NDIM >::ACParameters ( const ACParameters< NDIM > & other )

inline

References ACParameters(), atoms_, dft_coefficient_, e_ion_, eh_, interpolation_scheme_, num_elec_, R1_, R2_, and use_mult_.

Member Function Documentation

check()

template<unsigned long int NDIM>

void madness::ACParameters< NDIM >::check ( World & world )

inline

References atoms_, e_ion_, eh_, interpolation_scheme_, MADNESS_EXCEPTION, num_elec_, R1_, R2_, and madness::World::rank().

initialize()

template<unsigned long int NDIM>

bool madness::ACParameters< NDIM >::initialize ( Molecule molecule, std::string ac_data, double dft_coeff, double tot_charge )

inline

References atoms_, dft_coefficient_, e_ion_, eh_, interpolation_scheme_, madness::make_atom_vec(), molecule, num_elec_, R1_, R2_, and use_mult_.

print()

template<unsigned long int NDIM>

void madness::ACParameters< NDIM >::print ( World & world )

inline

References atoms_, dft_coefficient_, e_ion_, eh_, interpolation_scheme_, num_elec_, R1_, R2_, madness::World::rank(), and use_mult_.

serialize()

template<unsigned long int NDIM>

template<typename Archive>

void madness::ACParameters< NDIM >::serialize ( Archive & ar )

inline

scheme for interpolation between xc-functional and 1/r-potential

References atoms_, dft_coefficient_, e_ion_, eh_, interpolation_scheme_, num_elec_, R1_, and R2_.

Member Data Documentation

atoms_

template<unsigned long int NDIM>

std::vector< atom_information<NDIM> > madness::ACParameters< NDIM >::atoms_

Referenced by ACParameters(), check(), initialize(), print(), and serialize().

dft_coefficient_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::dft_coefficient_

upper boundary for interpolation area

Referenced by ACParameters(), ACParameters(), initialize(), print(), and serialize().

e_ion_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::e_ion_

set true to use multipole approximation

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

eh_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::eh_

ionisation energy of corresponding ion without ac

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

interpolation_scheme_

template<unsigned long int NDIM>

std::string madness::ACParameters< NDIM >::interpolation_scheme_

number of electrons

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

num_elec_

template<unsigned long int NDIM>

int madness::ACParameters< NDIM >::num_elec_

dft coefficient for hybrid functionals (=1.0 for non hybrid)

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

R1_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::R1_

energy of the homo without ac

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

R2_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::R2_

lower boundary interpolation area

Referenced by ACParameters(), ACParameters(), check(), initialize(), print(), and serialize().

use_mult_

template<unsigned long int NDIM>

bool madness::ACParameters< NDIM >::use_mult_

Referenced by ACParameters(), ACParameters(), initialize(), and print().

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

• AC.h