Missing Fortran wrappers for xc_f90_functional_get_name and xc_f90_functional_get_number

Bug #1248250 reported by Yann Pouillon on 2013-11-05
6
This bug affects 1 person
Affects Status Importance Assigned to Milestone
ABINIT
Medium
Yann Pouillon
LibXC
Medium
LibXC Developers

Bug Description

The C routines xc_functional_get_name and xc_functional_get_number do not have any Fortran equivalent. They are needed in Abinit, that's why I propose to add Fortran wrappers for them. A patch against LibXC 2.0.1 is attached.

Yann Pouillon (pouillon) wrote :
Changed in abinit:
status: New → In Progress
Changed in libxc:
importance: Undecided → Medium
Changed in abinit:
importance: Undecided → Medium
assignee: nobody → Yann Pouillon (pouillon)
Yann Pouillon (pouillon) wrote :

For reference, the copy of my email to the LibXC mailing list:

-----8<-----
Hi,

Please find attached a patch for LibXC 2.0.1 adding the following Fortran
wrappers:

  * subroutine xc_f90_functional_get_name(id, name)
  * integer function xc_f90_functional_get_number(name)

that have been requested many times for various projects. In particular, it
solves the issue of getting a functional number from the corresponding
description string, avoiding many potential typos in input files of Fortran
codes.

The patch is supposed to be applied this way:

  cd /path/to/libxc-2.0.1
  patch -p1 < /path/to/libxc-2.0.1-fortran-wrappers.patch

The patched library has been successfully tested for portability within Abinit
on the ETSF test farm.

Could you consider integrating it into the core source of LibXC, so that everyone benefits from it?

Thank you in advance.

Cheers,

Yann.
-----8<-----

Changed in libxc:
status: Fix Committed → Fix Released
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