Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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AtomPairDipole.h
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1 
8 #ifndef SPARROW_ATOMPAIRDIPOLE_H
9 #define SPARROW_ATOMPAIRDIPOLE_H
10 
11 #include <Utils/Typenames.h>
12 #include <Eigen/Core>
13 #include <array>
14 
15 namespace Scine {
16 
17 namespace Utils {
18 class AtomicGtos;
19 class DipoleMatrix;
20 } // namespace Utils
21 
22 namespace Sparrow {
23 enum class IntegralMethod;
24 
29  public:
43  static void fillAtomPairDipoleBlock(Utils::DipoleMatrix& dipoleMatrix, int startOfAtomA, int startOfAtomB,
44  const IntegralMethod& method, const Utils::AtomicGtos& gtosA,
45  const Utils::AtomicGtos& gtosB, const Eigen::RowVector3d& Ra,
46  const Eigen::RowVector3d& Rb, const Eigen::RowVector3d& Rab,
47  const Eigen::RowVector3d& dipoleEvaluationCoordinate);
48 };
49 
50 } // namespace Sparrow
51 } // namespace Scine
52 
53 #endif // SPARROW_ATOMPAIRDIPOLE_H
static void fillAtomPairDipoleBlock(Utils::DipoleMatrix &dipoleMatrix, int startOfAtomA, int startOfAtomB, const IntegralMethod &method, const Utils::AtomicGtos &gtosA, const Utils::AtomicGtos &gtosB, const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::RowVector3d &Rab, const Eigen::RowVector3d &dipoleEvaluationCoordinate)
Calculates a block of the dipole matrix between two atoms.
Definition: AtomPairDipole.cpp:17
Class responsible for calculating a block of the dipole matrix.
Definition: AtomPairDipole.h:28