[Wien] zfft3d.F

[Laurence Marks]

Thanks. There might be a minor bug in line 311-2 of fft_modules.F which are

        call fftw3d_f77_mpi_create_plan(backward_plan, MPI_COMM_WORLD,&
                                        N1, N2, N3, FFTW_FORWARD,
FFTW_ESTIMATE)

FFTW_BACKWARD here is consistent with the earlier versions. The difference
is small, in the last two digits of the PW's in case.vns.

There is a similar inconsistency in lapw2 although I do not see any
difference in the result.


On Sat, Dec 1, 2012 at 3:18 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> In an "official WIEN2k installation (unsing  siteconfig)  Makefile is not
> used, but we
> use  Makefile.orig.  This does not use  zfft3.o anymore.
>
> PS: The fftw4 interface was done by some student. Unfortunately it
> introduced severe
> problems, which I could not even solve so far for all possible
> combinations of
>
> fftpack/fftw2/fftw2 and sequential/parallel  (at least not with the latest
> ifort compiler).
>
> I need a couple of silent hours to fix this, but its hard to find ...
>
> Am 01.12.2012 01:43, schrieb Laurence Marks:
> > Individual, downloaded (to check) ~20 mins ago.
> >
> > Do you know who wrote the ffftw2/3 interface, it does not look like
> Peter's style. It has some entertaining matrix transformations which are
> avoidable by changing the
> > N1,N2,N3 order to N3,N2,N1.
> >
> > On Nov 30, 2012 6:21 PM, "Gavin Abo" <gsabo at crimson.ua.edu <mailto:
> gsabo at crimson.ua.edu>> wrote:
> >
> >     Full or individual package? Wien2k version?  My previous response
> assumed full 12.1.
> >
> >     On 11/30/2012 5:09 PM, Laurence Marks wrote:
> >>     To correct my earlier response, the current web version does have
> zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't
> want to predict which
> >>     version a fortran compiler will pick from zfft3.f and zfft3.F.)
> Peter, can you please confirm?
> >>
> >>     --
> >>     Professor Laurence Marks
> >>     Department of Materials Science and Engineering
> >>     Northwestern University
> >>     www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> 1-847-491-3996
> >>     "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> >>     Albert Szent-Gyorgi
> >>
> >>
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> >
> >
> >
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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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