File SpinAdaptedEigenContainer.h¶

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

Typedefs

using EigenContainer = std::pair<Eigen::VectorXd, Eigen::MatrixXd>¶: Alias for a pair of eigenvalues and eigenvectors.

struct ElectronicTransitionResult¶

#include <SpinAdaptedEigenContainer.h>

Data structure to store the results of an excited states calculation.

Public Members

struct SpinAdaptedElectronicTransitionResult¶

#include <SpinAdaptedEigenContainer.h>

Data structure to store the results of an excited states calculation with closed-shell reference.

Public Members

struct CouplingMatrix¶

#include <SpinAdaptedEigenContainer.h>

Coupling matrix needed by TD-DFTB and TD-DFT.

Public Members