ExternalField::DiagramRPA

RPA correction to matrix elements, using Diagram technique. More...

#include <DiagramRPA.hpp>

Inheritance diagram for ExternalField::DiagramRPA:

Public Member Functions
	DiagramRPA (const DiracOperator::TensorOperator *const h, const std::vector< DiracSpinor > &basis, const HF::HartreeFock *in_hf, const std::string &atom="Atom")
	Normal constructor: needs core to split basis: only uses basis.
	DiagramRPA (const DiracOperator::TensorOperator *const h, const DiagramRPA *const drpa)
	Second constructor: copies over W matrices (depend only on k/pi)
virtual void	solve_core (const double omega, int max_its=200, const bool print=true) override final
	Itterates the RPA equations for core electrons.
virtual Method	method () const override final
	Returns RPA method.
virtual double	dV (const DiracSpinor &Fa, const DiracSpinor &Fb) const override final
	Calculates RPA correction to matrix element: <A||dV||B>
double	dV_diagram (const DiracSpinor &Fa, const DiracSpinor &Fb) const
virtual void	clear () override final
	Clears the t_am and t_ma RPA ME's [RPA ME's for hole-excited] @Details If a previous run failed, can clear t_am's + re-try.
void	update_t0s (const DiracOperator::TensorOperator *const h=nullptr)
	Updates lowest-order t_am matrix elements and resets RPA (+updates operator)
void	grab_tam (const DiagramRPA *const drpa)
	Copies the tam (and tma) values across from different RPAD. If two operators are similar, this can save time on the itterations.
DiagramRPA &	operator= (const DiagramRPA &)=delete
	DiagramRPA (const DiagramRPA &)=default
Public Member Functions inherited from ExternalField::CorePolarisation
double	last_eps () const
	Returns eps (convergance) of last solve_core run.
double	last_its () const
	Returns its (# of iterations) of last solve_core run.
double	last_omega () const
	Returns omega (frequency) of last solve_core run.
int	rank () const
int	parity () const
bool	imagQ () const
double &	eps_target ()
	Convergance target.
double	eps_target () const
	Convergance target.
double	eta () const
	Damping factor; 0 means no damping. Must have 0 <= eta < 1.
void	set_eta (double eta)
	Set/update damping factor; 0 means no damping. Must have 0 <= eta < 1.
CorePolarisation &	operator= (const CorePolarisation &)=delete
	CorePolarisation (const CorePolarisation &)=default

Additional Inherited Members
Protected Member Functions inherited from ExternalField::CorePolarisation
	CorePolarisation (const DiracOperator::TensorOperator *const h)
Protected Attributes inherited from ExternalField::CorePolarisation
const DiracOperator::TensorOperator *	m_h
double	m_core_eps {1.0}
int	m_core_its {0}
double	m_core_omega {0.0}
int	m_rank
int	m_pi
bool	m_imag
double	m_eta {0.4}
double	m_eps {1.0e-10}

Detailed Description

RPA correction to matrix elements, using Diagram technique.

Constructor & Destructor Documentation

DiagramRPA() [1/2]

ExternalField::DiagramRPA::DiagramRPA	(	const DiracOperator::TensorOperator *const	h,
		const std::vector< DiracSpinor > &	basis,
		const HF::HartreeFock *	in_hf,
		const std::string &	atom = "Atom"
	)

Normal constructor: needs core to split basis: only uses basis.

DiagramRPA() [2/2]

ExternalField::DiagramRPA::DiagramRPA	(	const DiracOperator::TensorOperator *const	h,
		const DiagramRPA *const	drpa
	)

Second constructor: copies over W matrices (depend only on k/pi)

Member Function Documentation

solve_core()

void ExternalField::DiagramRPA::solve_core ( const double  omega, int  max_its = 200, const bool  print = true  )

finaloverridevirtual

Itterates the RPA equations for core electrons.

Implements ExternalField::CorePolarisation.

method()

virtual Method ExternalField::DiagramRPA::method ( ) const

inlinefinaloverridevirtual

Returns RPA method.

Implements ExternalField::CorePolarisation.

dV()

double ExternalField::DiagramRPA::dV ( const DiracSpinor &  Fa, const DiracSpinor &  Fb  ) const

finaloverridevirtual

Calculates RPA correction to matrix element: <A||dV||B>

Implements ExternalField::CorePolarisation.

clear()

void ExternalField::DiagramRPA::clear ( )

finaloverridevirtual

Clears the t_am and t_ma RPA ME's [RPA ME's for hole-excited] @Details If a previous run failed, can clear t_am's + re-try.

Implements ExternalField::CorePolarisation.

update_t0s()

void ExternalField::DiagramRPA::update_t0s

(

const DiracOperator::TensorOperator *const

h = nullptr

)

Updates lowest-order t_am matrix elements and resets RPA (+updates operator)

grab_tam()

void ExternalField::DiagramRPA::grab_tam ( const DiagramRPA *const  drpa )

inline

Copies the tam (and tma) values across from different RPAD. If two operators are similar, this can save time on the itterations.

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The documentation for this class was generated from the following files:

• ExternalField/DiagramRPA.hpp
• ExternalField/DiagramRPA.cpp