lp:~alexandr-fonari/libpspio/libpspio-spline-interface

Branch merges

Propose for merging

No branches dependent on this one.

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Related blueprints

361. By Alexandr Fonari on 2014-07-26

adding spline struct and functions

360. By Micael Oliveira <email address hidden> on 2014-07-26

Fixed bug in test. Expanded and cleaned a bit the test.

359. By Micael Oliveira <email address hidden> on 2014-07-25

Renamed core_dens to nlcc_dens and pspio_xc_core_density_* functions to pspio_xc_nlcc_density_*. This is to avoid any confusion with other core densities that might appear in other contexts, like in PAW.

358. By Yann Pouillon on 2014-07-25

* Fixed test-suite related issues.

357. By Yann Pouillon on 2014-07-25

* Fixed build-time issues.
* Fixed most compile-time warnings.
* Fixed misused CPP macros (another pass will be necessary).
* Fixed return values ignored in tests.
* src/fortran/test_fortran.c: Fixed call with wrong interface.
* src/util.c,src/util.h(symbol_to_z): Fixed z passed by value instead of
address.

356. By Yann Pouillon on 2014-07-25

Merged pouillon/353

355. By Micael Oliveira <email address hidden> on 2014-07-25

* Renamed pspio_f90_kind to pspio_cdouble in order to be consistent with pspio_cint.
* pspio_cint and pspio_cdouble are now used in all the interfaces.

354. By Micael Oliveira <email address hidden> on 2014-07-25

Changed several "get" functions so that they directly return the atribute that is asked for, instead of returning void.

353. By Micael Oliveira <email address hidden> on 2014-07-24

* Some cleaning in the *_free() routines, as free() accepts a NULL pointer.
* Added routine to reset all the data stored in an instance of pspdata.
* pspdata is reset after any failed attempt to read a pseudopotential file, thus preventing it from keeping wrong information from previous failed attempts.

352. By Micael Oliveira <email address hidden> on 2014-07-24

* The Abinit header contains the nuclear charge, so we can get the symbol from it.
* When we do not know the symbol, it should be set to "N/D".
* By default, the xc functionals id is set to XC_NONE. This way it is not necessary to set it when the information is not found in the pseudopotential file.
* The error code was not check when calling symbol_to_z.
* z_to_symbol now returns an error code if z is outside the valid range. This is to allow the code to continue if we read garbage from a pseudopotential file.