Class Scine::Utils::SpinAdaptedMatrix

class SpinAdaptedMatrix

Class defining a matrix and which can be used for both spin-restricted and spin-unrestricted formalisms in electronic structure calculation methods. There is only slight overhead if only the restricted formulation is needed.

Accessors to the matrix elements.

Using template functions to allow perfect forwarding to the Eigen functions.

Setters for the matrix elements.

Using template functions to allow perfect forwarding to the Eigen functions.

Public Functions

void resize(int nAOs)

Set the size of the matrices (number of atomic orbitals)

Public Static Functions

static SpinAdaptedMatrix createRestricted(Eigen::MatrixXd m)

Construct a SpinAdaptedMatrix with restricted part only from an Eigen::MatrixXd.

static SpinAdaptedMatrix createUnrestricted(Eigen::MatrixXd alpha, Eigen::MatrixXd beta)

Construct a SpinAdaptedMatrix with alpha and beta parts only from two Eigen::MatrixXd.