wannier90 2.0.1 patch for library

[cram5431@…]

Patch to make wannier90 work as a library; tested with abinit. One test changed + 2 memory leaks suppressed.

[ryandesign (Ryan Carsten Schmidt)]

I assume this changes the files installed by the port. As such, the port's revision must be increased.

Is this change from the developers of wannier90, or known to them? If not, please send it to them as well.

[cram5431@…]

Revision added.

Yes, this patch will be sent to wannier90 developers (I'm in touch with them). This happens every release of the w90 library: it has to be adapted to the codes using it.

[cram5431@…]

revision added

[dstrubbe (David Strubbe)]

Without this patch, all wannier90 and tutoplug tests fail in abinit for me, though vdwxc passes. When I built wannier90 with this patch, and then ran the abinit tests, I found that the only improvement was [wannier90][t03][np=1] now passes. The others all fail with segmentation faults still. Did you have better results than that? I was using variants -libxc -etsf_io -mpich +wannier90 for abinit.

Also, these are two things to fix in abinit for a future version: one wannier90 test requires libxc in practice but does not have a check before running; the word "subpprocesses" is misspelled in the output.

[wannier90][t11][np=1]Test was not expected to fail but subrocesses returned 1
#0  0x10a70c6ed
#1  0x1066ff185
#2  0x1065c94d4
#3  0x1056fc317
#4  0x1056e3be2
#5  0x1067db83e

--- !ERROR
message: |
    LibXC was not linked to this version: 
     recompile with libxc activated to use ixc < 0
src_file: echo_xc_name.F90
src_line: 198
...

[cram5431@…]

To make Abinit work with wannier90-2.0.1, you need:

• a patched version of wannier90 (patch previoulsy commited in this ticket)
  
• a patch for ABINIT (enclosed patch-src-10_defs-defs_wannier90.F90.diff file for ABINIT)
  

This works with my version.

Future abinit-v8 test suite has been patched to exclude wannier90#11 test when not compiled with libXC. Thanks for the bug report.

[dstrubbe (David Strubbe)]

Ok, now the wannier90 tests are passed for me.

This change is meaningless (only formatting), isn't it?

-          if(boltz_dos_adpt_smr.eqv.adpt_smr .and. boltz_dos_adpt_smr_fac==adpt_smr_fac .and. boltz_dos_adpt_smr_max==adpt_smr_max &
+          if(boltz_dos_adpt_smr.eqv.adpt_smr .and. boltz_dos_adpt_smr_fac==adpt_smr_fac &
+               .and. boltz_dos_adpt_smr_max==adpt_smr_max &

[cram5431@…]

Yes and no...
For a compilation with gcc --line-length-none, this change is not needed,
For a compilation with a computer not allowing more than 132 chars, it is (checked on my El Capitan)...

[dstrubbe (David Strubbe)]

Committed for abinit and wannier90, r146682.