#23 SegFault, pcm-nonlinear-SCF

[Katie Schwarz]

when nonlinearpcm is combined with pcm-nonlinear-scf, a segfault is encountered:

-------- Electronic minimization -----------
Inner linear fluid solve: Completed after 0 iterations.
NonlinearFluidSCF: Cycle: 0 Adiel: -0.000044863465692 dAdiel: +0.000e+00 |Residual|: 0.000e+00
LAPACK LU decomposition routine ZGETRF found input matrix to be singular at the 9'th step.

Shankar's suggested solution: a norm check that exits the SCF with success before the Pulay inversion

[Ravishankar Sundararaman]

Fixed in git revision cf5f358, and overall also significantly improved convergence of teh SCF version of NonlinearPCM.

Next item on agenda: check whether feasible to replace default algorithm for NonlinearPCM to be Inner minimization with this SCF (No Gummel).