Siesta

lp:~albertog/siesta/legacy-ldau

Created by Alberto Garcia on 2019-10-04 and last modified on 2019-10-04

This branch contains an abandoned line of development focused on implementing the LDA+U functionality using experimental ideas for the expanded radial-function indexing needed to account for the LDA+U projectors.
In the end the new ideas were found not completely appropriate.

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Branch information

Owner:: Alberto Garcia

Project:: Siesta

Status:: Experimental

Recent revisions

311. By Alberto Garcia on 2016-02-26

Stop if user-basis* is used. Proper inclusion of NETCDF_INCFLAGS.

* The code is not prepared to handle .ion or .ion.nc files. Now a
message is printed and the program stops.

* The variable NETCDF_INCFLAGS was not properly handled in
Src/Makefile.

modified:
  Src/Makefile
  Src/atom.f90
  Src/atom_basis_io.F90

310. By Daniel Sanchez-Portal on 2015-03-13

Fix the calculation of lmxldaupj in reldauproj

Variable lmxldaupj was not well determined for a particular format of
the LDAU-bock input. As a consequence, LDAU projectors were not used
in some cases (in principle, quite randomly, but in practice this bug only
showed up when the requested projectors had a large l, like "f" projectors.

modified:
Src/atom_basis_specs.f90

309. By Alberto Garcia on 2012-09-24

Trapping of out-of-bounds errors if nuo=0 in some nodes

* Modifications made to prevent an out of bounds error in diagg,
diagk, and diagk_file in parallel when nuo = 0 on some nodes. Reflects
changes in main trunk.

* The call to optical in siesta_analysis has been modified to remove
the specific array element reference for Eold and Dold since this also
causes a similar out of bounds reference.

(Julian Gale)

modified:
  Src/diagg.F
  Src/diagk.F
  Src/diagk_file.F
  Src/siesta_analysis.F

308. By Alberto Garcia on 2010-02-26

Tentative fix for DM reuse bug

In some cases the re-use of the DM after a geometry change led to
large values of ddmax and instabilities in SCF convergence. The
tentative cause was the re-allocation of Dscf right after the call to
hsparse for the new geometry, and before new_dm, combined with a
"sparsity pattern change" in-place. When the re-allocation is deferred
to new_dm, and the plain "change_sparsity" routine is used, the
problem seems to disappear.

Thanks to Oswaldo Dieguez for his sleuthing work.

More testing is needed.

Modified:
  Src/Makefile
  Src/new_dm.F
  Src/state_init.F

307. By Daniel Sanchez-Portal on 2009-07-06

Subroutine xc_check in atom.f90 modified
so the program does not stops when functionals
other than PBE or CA are requested.

Files:
Src/atom.f90

306. By Daniel Sanchez-Portal on 2009-07-06

Subroutine xc_check in atom.f90 modified
so the program does not stops when functionals
other than PBE or CA are requested.

Files:
Src/atom.f90

305. By Daniel Sanchez-Portal on 2009-06-29

A few input examples added to directory Examples/ldau,
and the corresponding pseudos to Examples/Vps.
FeO_shift.fdf is an example of an input file
to calculate the value of U from the variation
of the local occupation

added:
  Examples/ldau/Fe_ldau.fdf
  Examples/ldau/FeO_shift.fdf
  Examples/Vps/O_opt.psf
  Examples/Vps/Fe_shift.psf

304. By Daniel Sanchez-Portal on 2009-06-29

added:
  Examples/ldau/Fe_ldau.fdf
  Examples/ldau/FeO_shift.fdf
  Examples/Vps/O_opt.psf
  Examples/Vps/Fe_shift.psf

303. By Daniel Sanchez-Portal on 2009-06-26

Sorry, version info not modified in the last commit

modified:
version.info

302. By Daniel Sanchez-Portal on 2009-06-26

Default value of LDAU.CutoffNorm changed. Miscelanea of small changes

* Default value of LDAU.CutoffNorm increased from 0.85 to 0.90

* Small correction in the format of write stament in subroutine write_subs

* Small change in lin_rad_copy to make a quick and dirty cure of the problem
found for the forces due to the undefined gradient of the s-orbital near the
origin due to inadequate boundary conditions for spline interpolation near 0

* Small correction in the format of write stament in subroutine write_subs

modified:
  Src/ldauproj_gen.F
  Src/radial_lin.F90
  Src/write_subs.F
  Docs/siesta.tex

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