[CPMD-list] cpmd-test: ch2o output corrupt

[Juerg Hutter]

Dear Prof. Schumacher

unfortunately a bug sneaked in the TDDFT force calculation
just before releasing the code and was not catched when
running the examples.
We have fixed the problem and the updated code is
available upon request from me and will be in the
updated version 3.7.1 that will be made available soon.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 30 Jan 2003, E.Schumacher wrote:

> Dear Curioni,
>
> before starting the cpmd-test suite I checked your output:
> In ch2o_s1geo_output and in ch2o_s1vib_output there are a few
> thousand -NaNQ's.
> In the latter there are also no harmonic frequencies, just NaNQ's.
> Is this intentional to let the second tester find out, what went wrong? I
> appreciate any comment before starting the tests!
> The other output files seem to be ok and could be identically reproduced.
> Thank you for CPMD-3.7!
>
> Ernst Schumacher
> ernst.schumacher at iac.unibe.ch or
> ernstgreg at bluewin.ch
>
>
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