AnsatzBase Struct Reference

Inheritance diagram for AnsatzBase:

Public Member Functions
	AnsatzBase (const double Z, const double a)
virtual std::string	filename () const
double	get_cusp_a () const
virtual Spinor	make_bra (const Spinor &ket) const =0
virtual Spinor	make_guess (World &world) const =0
virtual MatrixOperator	make_Hd (World &world) const =0
virtual std::vector< Spinor >	make_vbra (const std::vector< Spinor > &ket) const
virtual double	mu (const double energy) const
virtual std::string	name () const =0
virtual void	normalize (Spinor &bra, Spinor &ket) const
virtual void	normalize (Spinor &ket) const
virtual void	normalize (std::vector< Spinor > &bra, std::vector< Spinor > &ket) const
virtual void	normalize (std::vector< Spinor > &ket) const
virtual MatrixOperator	R (World &world) const
virtual MatrixOperator	Rinv (World &world) const

Public Attributes
double	a =-1.3
int	iansatz =0
double	nuclear_charge =0.0

Constructor & Destructor Documentation

AnsatzBase()

AnsatzBase::AnsatzBase ( const double  Z, const double  a  )

inline

Member Function Documentation

filename()

virtual std::string AnsatzBase::filename ( ) const

inlinevirtual

References name().

get_cusp_a()

double AnsatzBase::get_cusp_a ( ) const

inline

References a.

Referenced by ExactSpinor::set_ansatz().

make_bra()

virtual Spinor AnsatzBase::make_bra ( const Spinor &  ket ) const

pure virtual

Implemented in Ansatz0.

Referenced by normalize().

make_guess()

virtual Spinor AnsatzBase::make_guess ( World &  world ) const

pure virtual

Implemented in Ansatz0.

make_Hd()

virtual MatrixOperator AnsatzBase::make_Hd ( World &  world ) const

pure virtual

Implemented in Ansatz0.

make_vbra()

virtual std::vector< Spinor > AnsatzBase::make_vbra ( const std::vector< Spinor > &  ket ) const

inlinevirtual

References k, madness::nonlinear_vector_solver(), and madness::truncate().

Referenced by normalize().

mu()

virtual double AnsatzBase::mu ( const double  energy ) const

inlinevirtual

References alpha1, energy, and madness::nonlinear_vector_solver().

name()

virtual std::string AnsatzBase::name ( ) const

pure virtual

Implemented in Ansatz0.

Referenced by filename().

normalize() [1/4]

virtual void AnsatzBase::normalize ( Spinor &  bra, Spinor &  ket  ) const

inlinevirtual

References Spinor::components, madness::inner(), m, madness::nonlinear_vector_solver(), norm(), madness::norm2(), madness::real(), madness::scale(), and Spinor::world().

Referenced by normalize(), normalize(), and normalize().

normalize() [2/4]

virtual void AnsatzBase::normalize ( Spinor &  ket ) const

inlinevirtual

References make_bra(), and normalize().

normalize() [3/4]

virtual void AnsatzBase::normalize ( std::vector< Spinor > &  bra, std::vector< Spinor > &  ket  ) const

inlinevirtual

References normalize().

normalize() [4/4]

virtual void AnsatzBase::normalize ( std::vector< Spinor > &  ket ) const

inlinevirtual

References make_vbra(), and normalize().

R()

virtual MatrixOperator AnsatzBase::R ( World &  world ) const

inlinevirtual

Reimplemented in Ansatz0.

References MADNESS_EXCEPTION.

Rinv()

virtual MatrixOperator AnsatzBase::Rinv ( World &  world ) const

inlinevirtual

Reimplemented in Ansatz0.

References MADNESS_EXCEPTION.

Member Data Documentation

a

double AnsatzBase::a =-1.3

Referenced by Ansatz0::Ansatz0(), and get_cusp_a().

iansatz

int AnsatzBase::iansatz =0

Referenced by Ansatz0::Ansatz0(), and ExactSpinor::set_ansatz().

nuclear_charge

double AnsatzBase::nuclear_charge =0.0

Referenced by Ansatz0::energy(), Ansatz0::make_guess(), and Ansatz0::make_Hv().

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

• dirac-hatom.cc