Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Overlap.h
Go to the documentation of this file.
1 
8 #ifndef SPARROW_DFTB_OVERLAP_H
9 #define SPARROW_DFTB_OVERLAP_H
10 
11 #include <Utils/Scf/MethodInterfaces/OverlapCalculator.h>
12 
13 namespace Scine {
14 
15 namespace Utils {
16 enum class DerivativeOrder;
17 }
18 
19 namespace Sparrow {
20 
21 namespace dftb {
22 class ZeroOrderMatricesCalculator;
23 
24 class Overlap : public Utils::OverlapCalculator {
25  public:
26  explicit Overlap(ZeroOrderMatricesCalculator& matricesCalculator);
27 
28  void calculateOverlap(Utils::DerivativeOrder highestRequiredOrder) override;
29  const Utils::MatrixWithDerivatives& getOverlap() const override;
30  void reset() override;
31 
32  private:
33  ZeroOrderMatricesCalculator& matricesCalculator_;
34 };
35 
36 } // namespace dftb
37 
38 } // namespace Sparrow
39 } // namespace Scine
40 #endif // SPARROW_DFTB_OVERLAP_H
Scine::Sparrow::dftb::ZeroOrderMatricesCalculator
This class calculates the matrices resulting from the zeroth order expansion of the DFT energy for th...
Definition: ZeroOrderMatricesCalculator.h:32
Scine::Sparrow::dftb::Overlap
Definition: Overlap.h:24