lp:~nickpapior/siesta/4.1-nl-fix

Branch merges

Propose for merging

No branches dependent on this one.

Merged into lp:~albertog/siesta/4.1-nl at revision 590

Alberto Garcia: Approve on 2016-11-04

Diff: 48 lines (+8/-6)

3 files modified

Src/atomlist.f (+3/-3)
Src/hsparse.F (+4/-2)
version.info (+1/-1)

api

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Related blueprints

589. By Nick Papior on 2016-11-03

Fixed allocation and initialization of new array

- The re_alloc variable name was inconsistent

- The initialization was based on orbitals but on
  a fixed variable which could, or could not make
  seg-faults due to out-of-bounds.

588. By Alberto Garcia on 2016-10-10

Optimized nlefsm

587. By Nick Papior on 2016-10-06

MD methods other than CG did not allow re-use of DM, fixes lp:1630849

Now it defaults to at least 1 extrapolation.

586. By Nick Papior on 2016-10-06

Did not allow user control of SlabDipoleCorrection, fixes lp:1630827

For backwards compatibility it is nice to be able to turn off the
SlabDipolecorrection such that one can compare against older versions.
This was a mistake.

585. By Nick Papior on 2016-10-05

Forgot to actually delete the configure files and other obsoleted files

This commit should have gone together with r582

584. By Nick Papior on 2016-10-04

Updated manual to reflect changes of configure

583. By Nick Papior on 2016-10-04

Fixed m_mpi_utils for globalization of integer

There was a missing transfer if MPI wasn't defined.
Also added the missing arguments of `Comm`

582. By Nick Papior on 2016-10-04

Removed unnecessary configure/arch-make stuff

Removed all configure related stuff. This is now "obsoleted"
until an expert tells us what to do.

Moved sample arch.make files to the Obj directory. In this way
the basic examples and documentations are where people will
initially search for them.

Removed deprecated lapack/blas sources. Now one should use the full
sources in case the optimized libraries does not contain the needed
functionality.

Cleaned up Makefile.
Specifically the rule for the sockets.c file was unnecessary as
it was (almost) equal to the implicit rule of C-compilation.

Removed folders:
  Src/Sys
  Src/Conf
  Src/m4

581. By Nick Papior on 2016-10-04

Added citation for transiesta and pexsi

580. By Nick Papior on 2016-09-28

Fixed print-out in m_region (nothing computational)

- The last items was missing a comma-separation