Replaces ewevge (diagonalization of overlap and solving generalized eigenvalue problem) by LAPACK's eigensolvers.
Known issue:
Eigenvalues/-vectors differ by up to 1e-05 atomic units; reason below. I checked both, ewevge and in my case openblas/mkl, against netlib's LAPACK/BLAS and they show very similar deviations in the same order of magnitude.
--> ill-defined generalized eigenvalue problem due to nearly linear dependent basis
Replaces ewevge (diagonalization of overlap and solving generalized eigenvalue problem) by LAPACK's eigensolvers.
Known issue: Eigenvalues/-vectors differ by up to 1e-05 atomic units; reason below. I checked both, ewevge and in my case openblas/mkl, against netlib's LAPACK/BLAS and they show very similar deviations in the same order of magnitude. --> ill-defined generalized eigenvalue problem due to nearly linear dependent basis