I have a system for which I constantly get the message
when performing an emin optimization of the Jastrow.Warning: [EMIN_MATRIX_ALGEBRA] Could not invert S (stage 1).
Looking at the code, this error is thrown if the divide and conquer algorithm in the singular value decomposition of the S matrix (I think it is eqn 226 in the manual) does not converge or if the input values are forbidden.
Does anybody have a good idea of what to DO against this (except for exchanging gesdd by gesdv in the code, which would - I guess - be slower but maybe more stable)?
Thanks,
Katharina