mpqc::math::TaylorExpansionCoefficients< Value > Class Template Reference

Documentation

template<typename Value>
class mpqc::math::TaylorExpansionCoefficients< Value >

N-th order Taylor expansion of a function of K variables.

Template Parameters

Value

can be complex valued or a vector (e.g. expansion of a dipole moment)

Public Member Functions
	TaylorExpansionCoefficients ()
	TaylorExpansionCoefficients (Value val)
	TaylorExpansionCoefficients (std::vector< std::vector< Value >> coefs)
	TaylorExpansionCoefficients (size_t nvars, size_t order)
const std::vector< Value > &	derivs (size_t N) const
std::vector< Value > &	derivs (size_t N)
const Value &	value () const
const std::vector< Value > &	gradient () const
const std::vector< Value > &	hessian () const
size_t	order () const
void	print (std::ostream &os) const
void	write (KeyVal &kv) const

Constructor & Destructor Documentation

TaylorExpansionCoefficients() [1/4]

template<typename Value >

mpqc::math::TaylorExpansionCoefficients< Value >::TaylorExpansionCoefficients ( )

inline

TaylorExpansionCoefficients() [2/4]

template<typename Value >

mpqc::math::TaylorExpansionCoefficients< Value >::TaylorExpansionCoefficients ( Value  val )

inline

TaylorExpansionCoefficients() [3/4]

template<typename Value >

mpqc::math::TaylorExpansionCoefficients< Value >::TaylorExpansionCoefficients ( std::vector< std::vector< Value >>  coefs )

inline

TaylorExpansionCoefficients() [4/4]

template<typename Value >

mpqc::math::TaylorExpansionCoefficients< Value >::TaylorExpansionCoefficients ( size_t  nvars, size_t  order  )

inline

Member Function Documentation

derivs() [1/2]

template<typename Value >

std::vector<Value>& mpqc::math::TaylorExpansionCoefficients< Value >::derivs ( size_t  N )

inline

derivs() [2/2]

template<typename Value >

const std::vector<Value>& mpqc::math::TaylorExpansionCoefficients< Value >::derivs ( size_t  N ) const

inline

access a packed set of unique derivatives of order N. Derivative where is stored in position TODO derive the general formula

gradient()

template<typename Value >

const std::vector<Value>& mpqc::math::TaylorExpansionCoefficients< Value >::gradient ( ) const

inline

useful shorthand for derivs(1) @ return the function gradient

hessian()

template<typename Value >

const std::vector<Value>& mpqc::math::TaylorExpansionCoefficients< Value >::hessian ( ) const

inline

useful shorthand for derivs(2) @ return the function gradient

order()

template<typename Value >

size_t mpqc::math::TaylorExpansionCoefficients< Value >::order ( ) const

inline

Returns

the order of the expansion, i.e. the maximum derivative order

Exceptions

ProgrammingError

if this object is not initialized

print()

template<typename Value >

void mpqc::math::TaylorExpansionCoefficients< Value >::print ( std::ostream &  os ) const

inline

Print to an output stream

Parameters

os	the output stream

Exceptions

ProgrammingError

if this object is not initialized

value()

template<typename Value >

const Value& mpqc::math::TaylorExpansionCoefficients< Value >::value ( ) const

inline

useful shorthand for derivs(0)[0] @ return the function value

write()

template<typename Value >

void mpqc::math::TaylorExpansionCoefficients< Value >::write ( KeyVal &  kv ) const

inline

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

• mpqc/math/function/taylor.h