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Siesta as subroutine using MPI. Vydrov-VanVoorhis vdW functional
(Implemented by Jose Soler)
* Siesta as a subroutine using MPI.
A new version of fsiesta (siesta forces as a subroutine) that uses MPI
to keep different siesta jobs, with their corresponding memory
allocations, separated as different MPI processes. Each siesta job can
itself run in parallel using its own MPI communicator.
See Util/SiestaSubroutine for more information.
* Implementation of Vydrov-VanVoorhis (VV) vdW functional.
Ref: O.A.Vydrov & T.vanVoorhis, JCP 133, 244103 (2010)
Conditions have been added in vdwxc to trap the VV case, calling the
corresponding routines in vv_vdwxc, where most of the new code is.
* Minor changes:
Array copy in mesh3d expanded in do loops to circunvent an apparent
compiler bug
Incresed length of some character strings that hold file names
Increased parameter minloc in rhoofd and vmat for better efficiency
Two minor bugs corrected in vdwxc.f90
vdw_exchng changed to vdw_localxc in m_vdwxc
The coefficients for interpolation of phi(d1,d2) in the upper boundary
of d1 and d2 have been corrected in vdwxc:bcucof. But since these
boundary values may be never encountered, this correction is probably
irrelevant. Additionally, a couple of comments have been corrected,
and the reference output of the graphite_vdw_df test has been updated.
A trap has been added in rdiag and cdiag to handle the trivial eigenvalue
problem for matrices of dimension one, which was not treated correctly by
the LAPACK routines.
Consistency of array names in calls to re_alloc and de_alloc
added:
Src/SiestaXC/Testers/test2.m
Src/SiestaXC/Testers/test5.f90
Src/SiestaXC/Testers/test5.m
Src/SiestaXC/vv_vdwxc.F90
Src/fsiesta_mpi.F90
Src/siesta_master.f90
Util/SiestaSubroutine/SimpleTest/
Util/SiestaSubroutine/SimpleTest/Src/
Util/SiestaSubroutine/SimpleTest/Src/Makefile
Util/SiestaSubroutine/SimpleTest/Src/phonons.f90
Util/SiestaSubroutine/SimpleTest/Src/simple_mpi_parallel.f90
Util/SiestaSubroutine/SimpleTest/Src/simple_pipes_parallel.f90
Util/SiestaSubroutine/SimpleTest/Src/simple_serial.f90
Util/SiestaSubroutine/SimpleTest/h2o.fdf
Util/SiestaSubroutine/SimpleTest/h2o.out
Util/SiestaSubroutine/SimpleTest/test.sh
renamed:
Src/fsiesta.F90 => Src/fsiesta_pipes.F90
modified:
Docs/siesta.tex
Pseudo/atom/pseudoXML.f
Pseudo/atom/velect.f
Src/MPI/mpi_siesta.f90
Src/Makefile
Src/SiestaXC/Testers/makefile
Src/SiestaXC/Testers/test2.f90
Src/SiestaXC/Testers/test3.F90
Src/SiestaXC/Testers/test4.F90
Src/SiestaXC/atomxc.F90
Src/SiestaXC/cellxc.F90
Src/SiestaXC/lib-00-README
Src/SiestaXC/lib-makefile
Src/SiestaXC/makefile
Src/SiestaXC/mesh3d.F90
Src/SiestaXC/siestaxc.F90
Src/SiestaXC/vdwxc.F90
Src/SiestaXC/xcmod.f90
Src/atmfuncs.f
Src/cdiag.F
Src/fft.F
Src/m_timer.F90
Src/moreParallelSubs.F90
Src/new_dm.F
Src/pxf.F90
Src/rdiag.F
Src/reinit.F
Src/rhoofd.F
Src/setspatial.f
Src/siesta_end.F
Src/siesta_forces.F
Src/siesta_init.F
Src/siesta_move.F
Src/struct_init.F
Src/vmat.F
Tests/Reference/graphite_vdw_df.out
Tests/graphite_vdw_df/graphite_vdw_df.fdf
Util/SiestaSubroutine/README
Util/Vibra/Src/outbands.f
Util/Vibra/Src/vibrator.f
version.info
Src/fsiesta_pipes.F90
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Jose Soler |
10 years ago
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