Bug in pcgrad.F [Re: [CPMD-list] slow geometry optimization - would underrelaxation help?]

[Salomon Billeter]

Dear Wolfgang,

the bug causing the program to stop is in the line search routine of the
preconditioned-conjugate-gradient wavefunction optimization (pcgrad.F)
which has been improved lately. Since the total energy (with the forces)
may be calculated there, it is no longer sufficient to back up the energies
only on one processor. You can just delete the IF (PARENT) condition on the
calls to EBACK. Below is a patch file.
I send this message also to the list. Thanks again for sending the inputs.

Best regards,
Salomon

(See attached file: pcgrad.patch)
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