Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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LinearResponseCalculator.h
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1 
7 #ifndef SPARROW_LINEARRESPONSECALCULATOR_H
8 #define SPARROW_LINEARRESPONSECALCULATOR_H
9 
10 #include <Core/Interfaces/CalculatorWithReference.h>
11 
12 namespace Scine {
13 namespace Sparrow {
14 
16  public:
17  struct GuessSpecifier {
18  Eigen::MatrixXd singlet, triplet, unrestricted;
19  };
20  ~LinearResponseCalculator() override = default;
24  virtual void setGuess(std::shared_ptr<GuessSpecifier> guessVectorMatrix) = 0;
28  virtual auto getGuess() const -> std::shared_ptr<GuessSpecifier> = 0;
29 };
30 } // namespace Sparrow
31 } // namespace Scine
32 
33 #endif // SPARROW_LINEARRESPONSECALCULATOR_H
virtual auto getGuess() const -> std::shared_ptr< GuessSpecifier >=0
Returns the guess in the full singles space (no pruning)
Definition: LinearResponseCalculator.h:15
Definition: LinearResponseCalculator.h:17
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...