Development

Because the aim of this stage of the project was to implement a parallel matrix diagonaliser and inverter, which is independent of most of Castep, we created a testbed program to streamline the development.

The subspace diagonalisation subroutine in Castep uses the LAPACK subroutine ZHEEV, so we concentrated on that operation first. The testbed program creates a random Hermitian matrix, and uses the parallel LAPACK variant ScaLAPACK to diagonalise it.