MADNESS: madness::ACParameters< NDIM > Struct Template Reference

MADNESS 0.10.1

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

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::nonlinear_vector_solver(), 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::nonlinear_vector_solver(), madness::ACParameters< NDIM >::num_elec_, madness::ACParameters< NDIM >::R1_, madness::ACParameters< NDIM >::R2_, 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().

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

AC.h