Scine::Sparrow  3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::LinearResponseCalculator Class Referenceabstract
Inheritance diagram for Scine::Sparrow::LinearResponseCalculator:
Inheritance graph
Collaboration diagram for Scine::Sparrow::LinearResponseCalculator:
Collaboration graph

Classes

struct  GuessSpecifier
 

Public Member Functions

virtual void setGuess (std::shared_ptr< GuessSpecifier > guessVectorMatrix)=0
 Sets the guess to be used in the next calculation. If empty, diagonal dominant guess will be used.
 
virtual auto getGuess () const -> std::shared_ptr< GuessSpecifier >=0
 Returns the guess in the full singles space (no pruning)
 
- Public Member Functions inherited from Scine::Core::CalculatorWithReference
virtual void setReferenceCalculator (std::shared_ptr< Calculator > referenceCalculator)=0
 
virtual void referenceCalculation ()=0
 
virtual Core::Calculator & getReferenceCalculator ()=0
 
virtual const Core::Calculator & getReferenceCalculator () const =0
 
virtual const Utils::Results & calculate ()=0
 
virtual std::string name () const =0
 
virtual Utils::Settings & settings ()=0
 
virtual const Utils::Settings & settings () const =0
 
virtual void applySettings ()=0
 
virtual Utils::Results & results ()=0
 
virtual const Utils::Results & results () const =0
 
- Public Member Functions inherited from Scine::Core::ObjectWithLog
Log & getLog ()
 
const Log & getLog () const
 
void setLog (Log log)
 
The documentation for this class was generated from the following file: