mpqc::cc::Solver< T > Class Template Reference

Documentation

template<typename T>
class mpqc::cc::Solver< T >

Solver updates the CC T amplitudes given the current values and the amplitude equation residuals

Template Parameters

T	the type representing the n-body amplitude set

Public Member Functions
virtual	~Solver ()=default
virtual void	update (std::vector< std::reference_wrapper< T >> &t_pack, const std::vector< std::reference_wrapper< const T >> &r_pack, double dE=0)=0
virtual double	error (const std::vector< std::reference_wrapper< const T >> &r_pack)
	Computes the error for the given residuals pack. More...
virtual double	error (const T &r1, const T &r2, const T &r3)
virtual bool	is_converged (double target_precision, double error, double dE) const =0

Static Public Member Functions
template<typename... U>
static auto	make_refpack (U &... args)
template<typename... U>
static auto	make_crefpack (U &... args)

Constructor & Destructor Documentation

~Solver()

template<typename T >

virtual mpqc::cc::Solver< T >::~Solver ( )

virtualdefault

Member Function Documentation

error() [1/2]

template<typename T >

virtual double mpqc::cc::Solver< T >::error ( const std::vector< std::reference_wrapper< const T >> &  r_pack )

inlinevirtual

Computes the error for the given residuals pack.

The error is defined as the 2-norm per element, i.e. .

Parameters

[in]

r_pack

a pack of amplitude equation residuals

Returns

the error

error() [2/2]

template<typename T >

virtual double mpqc::cc::Solver< T >::error ( const T &  r1, const T &  r2, const T &  r3  )

inlinevirtual

is_converged()

template<typename T >

virtual bool mpqc::cc::Solver< T >::is_converged ( double  target_precision, double  error, double  dE  ) const

pure virtual

Tests if the solver has converged

Parameters

target_precision	The desired precision for the final CC energy
error	The value of the error computed from the one- and two-body residuals
dE	The energy change between two consecutive solver iterations

Returns

Whether or not the solver has converged

make_crefpack()

template<typename T >

template<typename... U>

static auto mpqc::cc::Solver< T >::make_crefpack ( U &...  args )

inlinestatic

make_refpack()

template<typename T >

template<typename... U>

static auto mpqc::cc::Solver< T >::make_refpack ( U &...  args )

inlinestatic

update()

template<typename T >

virtual void mpqc::cc::Solver< T >::update ( std::vector< std::reference_wrapper< T >> &  t_pack, const std::vector< std::reference_wrapper< const T >> &  r_pack, double  dE = 0  )

pure virtual

Updates amplitude set using the residual set.

Warning

This function assumes that {t1 , t2, ... } and {r1 , r2 , ... } are congruent, but does not assume any particular structure. Derived classes may impose additional assumptions on the structure of the arguments.

Parameters

[in,out]	t_pack	the amplitudes, in the order of increasing rank (current values on input, updated values on output)
[in]	r_pack	the amplitude equation residuals, in the order of increasing rank

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

• mpqc/chemistry/qc/cc/fwd.h
• mpqc/chemistry/qc/cc/solvers.h