Collaboration diagram for mpqc::Energy::Provider:

Documentation

every class that can evaluate Energy (e.g. Wavefunction) will publicly inherit from Energy::Provider

Public Member Functions
virtual bool can_evaluate (Energy *energy)=0

virtual void evaluate (Energy *energy)=0

Additional Inherited Members
Static Protected Member Functions inherited from mpqc::math::FunctionVisitorBase< function_base_type >
static void set_value (function_base_type *f, typename Function::value_type value)

static const Function::value_type & get_value (function_base_type *f)

Member Function Documentation

virtual bool mpqc::Energy::Provider::can_evaluate ( Energy * energy )

pure virtual

Returns: true if energy can be computed. For example, if energy demands Taylor expansion to 1st order but this cannot provide analytic 1st derivatives of energy (i.e., forces), will return false .

virtual void mpqc::Energy::Provider::evaluate ( Energy * energy )

pure virtual

Provider::evaluate computes the Taylor expansion of the energy and uses Energy::set_value to assign the values to energy

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