madness::ACParameters< NDIM > Struct Template Reference

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

#include <AC.h>

Collaboration diagram for madness::ACParameters< NDIM >:

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 More...

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

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

References madness::ACParameters< NDIM >::atoms_, madness::ACParameters< NDIM >::e_ion_, madness::ACParameters< NDIM >::eh_, madness::ACParameters< NDIM >::interpolation_scheme_, MADNESS_EXCEPTION, madness::ACParameters< NDIM >::num_elec_, madness::ACParameters< NDIM >::R1_, madness::ACParameters< NDIM >::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 madness::ACParameters< NDIM >::atoms_, madness::ACParameters< NDIM >::dft_coefficient_, madness::ACParameters< NDIM >::e_ion_, madness::ACParameters< NDIM >::eh_, madness::ACParameters< NDIM >::interpolation_scheme_, madness::make_atom_vec(), molecule, madness::ACParameters< NDIM >::num_elec_, madness::ACParameters< NDIM >::R1_, madness::ACParameters< NDIM >::R2_, transform(), and madness::ACParameters< NDIM >::use_mult_.

print()

template<unsigned long int NDIM>

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

inline

References madness::ACParameters< NDIM >::atoms_, madness::ACParameters< NDIM >::dft_coefficient_, madness::ACParameters< NDIM >::e_ion_, madness::ACParameters< NDIM >::eh_, madness::ACParameters< NDIM >::interpolation_scheme_, madness::ACParameters< NDIM >::num_elec_, madness::ACParameters< NDIM >::R1_, madness::ACParameters< NDIM >::R2_, madness::World::rank(), and madness::ACParameters< NDIM >::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 madness::ACParameters< NDIM >::atoms_, madness::ACParameters< NDIM >::dft_coefficient_, madness::ACParameters< NDIM >::e_ion_, madness::ACParameters< NDIM >::eh_, madness::ACParameters< NDIM >::interpolation_scheme_, madness::ACParameters< NDIM >::num_elec_, madness::ACParameters< NDIM >::R1_, and madness::ACParameters< NDIM >::R2_.

Member Data Documentation

atoms_

template<unsigned long int NDIM>

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

Referenced by madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

dft_coefficient_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::dft_coefficient_

upper boundary for interpolation area

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

e_ion_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::e_ion_

set true to use multipole approximation

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

eh_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::eh_

ionisation energy of corresponding ion without ac

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

interpolation_scheme_

template<unsigned long int NDIM>

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

number of electrons

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::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 madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

R1_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::R1_

energy of the homo without ac

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

R2_

template<unsigned long int NDIM>

double madness::ACParameters< NDIM >::R2_

lower boundary interpolation area

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::check(), madness::ACParameters< NDIM >::initialize(), madness::ACParameters< NDIM >::print(), and madness::ACParameters< NDIM >::serialize().

use_mult_

template<unsigned long int NDIM>

bool madness::ACParameters< NDIM >::use_mult_

Referenced by madness::ACParameters< NDIM >::ACParameters(), madness::ACParameters< NDIM >::initialize(), and madness::ACParameters< NDIM >::print().

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

• AC.h