Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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PostScfCorrections.h
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1 
7 #ifndef SPARROW_POSTSCFCORRECTIONS_H
8 #define SPARROW_POSTSCFCORRECTIONS_H
9 
10 /* External Includes */
11 #include <Utils/Math/DerivOrderEnum.h>
12 
13 namespace Scine {
14 namespace Sparrow {
15 
20 class PostScfCorrections {
21  public:
23  PostScfCorrections();
25  ~PostScfCorrections();
31  void calculate(Utils::Derivative deriv);
32 };
33 
34 } /* namespace Sparrow */
35 } /* namespace Scine */
36 
37 #endif /* SPARROW_POSTSCFCORRECTIONS_H */
Scine::Sparrow::PostScfCorrections
A class for post-SCF corrections (e.g., D3)
Definition: PostScfCorrections.h:20
Scine::Sparrow::PostScfCorrections::calculate
void calculate(Utils::Derivative deriv)
Evaluate all post-SCF corrections.
Definition: PostScfCorrections.cpp:20
Scine::Sparrow::PostScfCorrections::PostScfCorrections
PostScfCorrections()
Default Constructor.
Scine::Sparrow::PostScfCorrections::~PostScfCorrections
~PostScfCorrections()
Default Destructor.