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
Public Types | Public Member Functions | List of all members
Scine::Sparrow::GTODipoleMatrixBlock Class Reference

Class responsible for calculating a block of the dipole matrix in GTO ao basis. The basis must be one of the STO-nG type. More...

#include <GTODipoleMatrixBlock.h>

Collaboration diagram for Scine::Sparrow::GTODipoleMatrixBlock:
Collaboration graph

Public Types

using oneDimensionalArray = std::array< double, 3 >
 
using twoDimensionalArray = std::array< oneDimensionalArray, 3 >
 
using threeDimensionalArray = std::array< twoDimensionalArray, 3 >
 

Public Member Functions

 GTODipoleMatrixBlock ()
 Constructor. It initializes the angular momenta and the orbital AO indices.
 
void setIntegralMethod (IntegralMethod method)
 
void initialize (const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::RowVector3d &dipoleEvaluationCoordinate, double expA, double expB, const Utils::GtoExpansion &gtoA, const Utils::GtoExpansion &gtoB)
 Initializes the data structures used throughout the calculation.
 
std::array< Eigen::MatrixXd, 3 > createSTOBlock (const Utils::GtoExpansion &gtoA, const Utils::GtoExpansion &gtoB, const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::Vector3d &Rab, const Eigen::Vector3d &dipoleEvaluationCoordinate)
 Calculates a block of the dipole matrix.
 

Detailed Description

Class responsible for calculating a block of the dipole matrix in GTO ao basis. The basis must be one of the STO-nG type.

Member Function Documentation

void Scine::Sparrow::GTODipoleMatrixBlock::setIntegralMethod ( IntegralMethod  method)

Sets the integral method to either Obara-Saika or analytical.

The documentation for this class was generated from the following files: