[Wien] lapw0.def failed

[Gavin Abo]

If you're building fftw3 from source with gfortran and are following my 
steps, the fftw3.f03 is installed in the ~/fftw-3.3.10/include directory 
as seen in step 4 of [1].

If you're using ifort instead of gfortran, fftw3 can also be built from 
source and the fftw3.f03 can be installed in the ~/fftw-3.3.10/include 
directory as seen in step 2 of [2].

If you are instead using fftw3 from the Ubuntu 22.04.2 LTS package, 
which likely only works when using gfortran, the library header file 
fftw3.f03 gets installed in the /usr/include/ directory as seen below:

username at computername:~/Desktop$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 22.04.2 LTS
Release:    22.04
Codename:    jammy
username at computername:~/Desktop$ ls /usr/include/fftw3*
ls: cannot access '/usr/include/fftw3*': No such file or directory
username at computername:~/Desktop$ sudo apt install libfftw3-dev
...
username at computername:~/Desktop$ ls /usr/include/fftw3*
/usr/include/fftw3.f    /usr/include/fftw3.h /usr/include/fftw3q.f03
/usr/include/fftw3.f03  /usr/include/fftw3l.f03

Of note, the fftw3 library files (libfftw3.a and libfftw3.so), from the 
Ubuntu 22.04.2 LTS package get installed in the 
/usr/lib/x86_64-linux-gnu/ directory:

username at computername:~/Desktop$ ls /usr/lib/x86_64-linux-gnu/libfftw3.*
/usr/lib/x86_64-linux-gnu/libfftw3.a
/usr/lib/x86_64-linux-gnu/libfftw3.so
/usr/lib/x86_64-linux-gnu/libfftw3.so.3
/usr/lib/x86_64-linux-gnu/libfftw3.so.3.5.8

Depending on the install approach that you use for fftw3, you have to 
adjust the FFTW options and FFTW-LIBS in siteconfig appropriately.

[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf
[2] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf

Kind Regards,

Gavin
WIEN2k user

On 7/21/2023 9:31 AM, Laurence Marks wrote:
> They are all the same error, associated with fftw3.f03 not being found.
>
> What you need to do is ls $WIENROOT/SRC_lapw0/fftw3.f03 (it is 
> probably not there, but just checking.)
>
> Then look at the few lines above the first error (you don't need them 
> all). This will give you the compilation options. There should be 
> something that starts with a -I.... where your FFTW3 library include 
> files are. This is wrong on your system. To see what you currently 
> have you can do
> grep "-- fftw" $WIENROOT/SRC_lapw0/Makefile -A10
>
> I cannot say exactly what is wrong as I dont know how you 
> configured fftw (not part of Wien2k). Something with them, which is 
> also in $WIENROOT/WIEN2k_OPTIONS for entries with FFTW in them
>
>
> On Fri, Jul 21, 2023 at 9:53 AM Brik Hamida <hmd.brik at gmail.com> wrote:
>
>     hmd at hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v
>     -e arguments -e xerror |grep -v know
>
>     SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open
>     included file 'fftw3.f03'
>
>
> -- 
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought", Albert Szent-Györgyi
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