ExternalField::CorePolarisation

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Virtual base class for core-polarisation (RPA); computes dV corrections.

Defines the interface for all RPA/core-polarisation methods. Concrete implementations are TDHF, TDHFbasis, and DiagramRPA. See the ExternalField namespace documentation for notation and physics.

Note

Stores a raw pointer to the external-field operator h passed at construction. That operator must remain alive for the lifetime of this object.

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Note

For frequency-dependent operators, updating the operator frequency externally will affect results. solve_core() should be re-called after any such update.

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Note

Calling solve_core() with a different freuqnecy will only chnage the frequency used to solve the TDHF/RPA equations. It wil not change the frequency of the operator itself. For frequency-dependent operators, you must update the freuqency of the operator first. See DiracOperator::TensorOperator . Since this class stores just a pointer to the operator, that's all you need to do.

#include <CorePolarisation.hpp>

Inheritance diagram for ExternalField::CorePolarisation:

Public Member Functions
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
	Rank of the operator.
int	parity () const
	Parity of the operator.
bool	imagQ () const
	Returns true if the operator is imaginary.
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.
virtual Method	method () const =0
	Returns RPA method.
virtual void	solve_core (double omega, int max_its=100, bool print=true)=0
	Solve for delta_V_pm self-consistently for all core orbitals at frequency omega.
virtual void	clear ()=0
	Clears the internal state back to pre solve_core()
virtual double	dV (const DiracSpinor &Fn, const DiracSpinor &Fm, bool conj=false) const =0
	Returns the reduced matrix element <n||dV||m> (see namespace doc).
virtual DiracSpinor	dV_rhs (int kappa, const DiracSpinor &Fm, bool conj=false) const
	Returns [dV_pm * phi_m]_kappa: RHS of TDHF eq., projected onto kappa (see namespace doc)
CorePolarisation &	operator= (const CorePolarisation &)=delete
	CorePolarisation (const CorePolarisation &)=default

Protected Member Functions
	CorePolarisation (const DiracOperator::TensorOperator *const h)

Protected Attributes
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 {0.35}
double	m_eps {1.0e-15}

Member Function Documentation

last_eps()

double ExternalField::CorePolarisation::last_eps ( ) const

inline

Returns eps (convergance) of last solve_core run.

last_its()

double ExternalField::CorePolarisation::last_its ( ) const

inline

Returns its (# of iterations) of last solve_core run.

last_omega()

double ExternalField::CorePolarisation::last_omega ( ) const

inline

Returns omega (frequency) of last solve_core run.

rank()

int ExternalField::CorePolarisation::rank ( ) const

inline

Rank of the operator.

parity()

int ExternalField::CorePolarisation::parity ( ) const

inline

Parity of the operator.

imagQ()

bool ExternalField::CorePolarisation::imagQ ( ) const

inline

Returns true if the operator is imaginary.

eps_target() [1/2]

double & ExternalField::CorePolarisation::eps_target ( )

inline

Convergance target.

eps_target() [2/2]

double ExternalField::CorePolarisation::eps_target ( ) const

inline

Convergance target.

eta()

double ExternalField::CorePolarisation::eta ( ) const

inline

Damping factor; 0 means no damping. Must have 0 <= eta < 1.

set_eta()

void ExternalField::CorePolarisation::set_eta ( double  eta )

inline

Set/update damping factor; 0 means no damping. Must have 0 <= eta < 1.

method()

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

pure virtual

Returns RPA method.

Implemented in ExternalField::DiagramRPA, ExternalField::TDHF, ExternalField::TDHFbasis, and ExternalField::TDHFcntm.

solve_core()

virtual void ExternalField::CorePolarisation::solve_core ( double  omega, int  max_its = 100, bool  print = true  )

pure virtual

Solve for delta_V_pm self-consistently for all core orbitals at frequency omega.

Iterates the RPA equations (TDHF or diagram, depending on the implementation) until the correction \( \delta V_\pm(\omega) \) converges to within eps_target(), or max_its iterations are reached.

Parameters

omega	External-field frequency \( \omega \) in atomic units. Solved at \( |\omega| \): both components, \( \delta V(\pm|\omega|) \), are found together, and selected in dV().
max_its	Maximum number of iterations. 0: no iterations; dV() returns 0. 1: single iteration; dV() returns lowest-order correction.
print	If true, print convergence progress to stdout.

Note

Does not update the frequency of the operator itself; for frequency-dependent operators, update the operator frequency externally before calling.

Implemented in ExternalField::TDHFbasis, ExternalField::TDHF, ExternalField::TDHFcntm, and ExternalField::DiagramRPA.

clear()

virtual void ExternalField::CorePolarisation::clear ( )

pure virtual

Clears the internal state back to pre solve_core()

Implemented in ExternalField::DiagramRPA, ExternalField::TDHF, and ExternalField::TDHFcntm.

dV()

virtual double ExternalField::CorePolarisation::dV ( const DiracSpinor &  Fn, const DiracSpinor &  Fm, bool  conj = false  ) const

pure virtual

Returns the reduced matrix element <n||dV||m> (see namespace doc).

conj = false: dV at +|omega|, the absorption (e^{-i omega t}) component; conj = true: dV at -|omega|, the emission component, which is the Hermitian conjugate dV^dag.

Both are solved by solve_core, which takes |omega|. The caller chooses: for a matrix element at the transition frequency omega = e_n - e_m, conj = (omega < 0). For a sum over states or a mixed state, conj follows the sign of the frequency the operator was set at, not the energies of the pair of orbitals.

For a static solve the two coincide (exactly, including imaginary operators), so conj does nothing there.

Implemented in ExternalField::TDHF, ExternalField::TDHFcntm, and ExternalField::DiagramRPA.

dV_rhs()

virtual DiracSpinor ExternalField::CorePolarisation::dV_rhs ( int  kappa, const DiracSpinor &  Fm, bool  conj = false  ) const

inlinevirtual

Returns [dV_pm * phi_m]_kappa: RHS of TDHF eq., projected onto kappa (see namespace doc)

Reimplemented in ExternalField::DiagramRPA, and ExternalField::TDHF.

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

• ExternalField/CorePolarisation.hpp