lp:~albertog/siesta/4.1-xc

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Merged into lp:siesta/4.1 at revision 1066

Nick Papior: Needs Information on 2018-12-18

Diff: 4146 lines (+351/-3074) (has conflicts)

16 files modified

Docs/developer/ford-pages/grid.md (+1/-1)
Docs/siesta.tex (+14/-6)
Src/Makefile (+26/-30)
Src/SiestaXC/cellxc.F90 (+18/-1)
Src/atom.F (+16/-14)
Src/bsc_cellxc.F (+25/-8)
Src/bsc_xcmod.F (+0/-115)
Src/cellxc_mod.F (+0/-47)
Src/dhscf.F (+143/-145)
Src/forhar.F (+60/-101)
Src/ldau.F (+0/-8)
Src/meshsubs.F (+6/-4)
Src/siesta_init.F (+0/-7)
Src/xc.f (+0/-2547)
Util/Gen-basis/Makefile (+36/-40)
version.info (+6/-0)

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1054. By Alberto Garcia on 2019-01-30

Update grid.md in ford-pages

1053. By Alberto Garcia on 2019-01-20

Use "linear" ("yes/no") distribution as seed in SiestaXC

* Give SiestaXC a head start with the appropriate distribution by
  using the "yes/no" (called 'LINEAR') distribution from BSC as the
  initial one. Just specify the box (with the appropriate conversions)
  and use the new cellXC option described below to deactivate further
  internal changes.

* By settting the optional argument 'keep_input_distribution' to
  .true., the internal workload balancer in cellXC is deactivated,
  and the input distribution kept for the XC computations. This is
  advantageous when the client program has better workload-balancers
  available.

1052. By Alberto Garcia on 2018-12-21

Clarifications in forhar + removal of dead code

1051. By Alberto Garcia on 2018-12-18

Simplify the choice between SiestaXC and BSC's versions of cellxc

The BSC_CELLXC preprocessor blocks have been removed and replaced
by conditional blocks which can be selected at runtime.

The user can control which version of cellxc is used by means of the
fdf logical variable:

     XC.Use.BSC.CellXC (T/F)

which is 'false' by default, thus using SiestaXC's cellxc.

The BSC version might be slightly better for GGA operations, and the
SiestaXC version must of course be used when dealing with van der Waals
density functionals.

NOTES:

* BSC's version of cellxc now uses ldaxc, ggaxc, and setxc/getxc from
  SiestaXC. This enhances its functionality (more functionals) and
  saves on duplicated code. The old 'xc.f' file has been removed.

* In 'meshsubs', 'distriphionmesh' now accepts an extra argument to
  flag the need for stencil initilization.

* In 'forhar', a number of 'reord' operations towards 'sequential'
  fine-point ordering (which were compiled-in only for the new
  interface) have been removed, as all the arrays involved are already
  in 'sequential' form.

  Tests show that these changes do not seem to affect the results, however.

  The 'forhar' interface uses the 'ntm' argument in all cases, to simplify
  the code.

* Removed bogus incompatibility check in ldau.F

1050. By Nick Papior on 2018-12-06

Updated fdict and ncdf to latest released versions

Now retrieving dcmplx also works as expected!

1049. By Nick Papior on 2018-12-04

Updated documentation for bond-currents in tbtrans

1048. By Alberto Garcia on 2018-12-04

Fix typo in molecularmechanics

A variable was mistyped in the C10 sections.

1047. By Nick Papior on 2018-12-03

Updated documentation for linking MKL with GNU compilers

1046. By Nick Papior on 2018-11-30

Fixed nullification of Elecs(:)%Sigma variables

They are only used in the calculation subroutines but
adding warnings to flags will show them as "possibly" being
misused.

1045. By Nick Papior on 2018-11-28

Updated contributions documentation