MADNESS  0.10.1
Public Member Functions | Public Attributes | List of all members
AnsatzBase Struct Referenceabstract
Inheritance diagram for AnsatzBase:
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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< Spinormake_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 madness::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.

◆ 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, and madness::truncate().

◆ mu()

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

References alpha1, and energy.

◆ name()

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

Implemented in Ansatz0.

◆ normalize() [1/4]

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

◆ normalize() [2/4]

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

References madness::normalize().

◆ normalize() [3/4]

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

References madness::normalize().

◆ normalize() [4/4]

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

References madness::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

◆ iansatz

int AnsatzBase::iansatz =0

Referenced by ExactSpinor::set_ansatz().

◆ nuclear_charge

double AnsatzBase::nuclear_charge =0.0

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