Efficient linear algebra routines for symmetric matrices stored in packed form.
Quantum chemistry methods require various linear algebra routines for symmetric matrices, for example, diagonalization or Cholesky decomposition for positive matrices. We present a small set of these basic routines that are efficient and minimize memory requirements.
Ahlrichs
Reinhart
R
Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe, Germany. reinhart.ahlrichs@chemie.uni-karlsruhe.de
Tsereteli
Kakha
K