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------------------------------------------------------------
December 22, 2014 A. Garcia trunk-464--pexsi-v0.7-14
Clarifications in the manual. Non-square np-per-pole.
Made some clarifications in the manual on the basis of feedback from
Lin Lin.
- The restriction of being a perfect square for np-per-pole has been lifted.
- New default of 1 for PEXSI.np-symbfact.
- Clearer labeling for different ways of computing the band-structure
energy (displayed when verbosity >= 2)
modified:
Docs/siesta.tex
Src/m_pexsi.f90
Src/m_pexsi_dos.F90
Src/m_pexsi_driver.F90
Src/m_pexsi_local_dos.F90
------------------------------------------------------------
December 17, 2014 A. Garcia trunk-464--pexsi-v0.7-13
Some more documentation. Update of PEXSI tests.
added:
Tests/sih-pexsi/
Tests/sih-pexsi/makefile
Tests/sih-pexsi/sih-pexsi.fdf
Tests/sih-pexsi/sih-pexsi.pseudos
modified:
Docs/siesta.tex
Src/obj_setup.sh
Tests/si64-pexsi/si64-pexsi.fdf
------------------------------------------------------------
December 17, 2014 A. Garcia trunk-464--pexsi-v0.7-12
Sync to trunk-464. More documentation on sparse-matrix i/o.
Improve the documentation of the new framework for H and DM output.
Add Util/DensityMatrix/dmUnblock.F90
464: Merge fixes from rc-4.0: constr. forces, MPI compilation, mm.potentials
463: Added restart file for smooth continuation of annealing runs (F. Corsetti)
462: Improved MPI version of siesta as a subroutine (J.M.Soler)
461: %files added to Util/JobList options (J.M.Soler)
460: New GGA and VDW functionals (M.Fritz & J.M.Soler)
added:
Docs/gga.CHANGES
Docs/rc-4.0.CHANGES
Src/SiestaXC/Testers/Reference/
Src/SiestaXC/Testers/test6.f90
Src/SiestaXC/Testers/test6.m
Tests/anneal-cont/
Tests/anneal-cont/README
Tests/anneal-cont/makefile
Tests/anneal-cont/script.sh
Util/DensityMatrix/dmUnblock.F90
Util/JobList/Examples/Ice/dummyFile
Util/SiestaSubroutine/ProtoNEB/
renamed:
Src/SiestaXC/Testers/test2.f90 => Src/SiestaXC/Testers/test2.F90
modified:
Docs/CHANGES
Docs/siesta.tex
Pseudo/atom/Docs/atom.tex
Pseudo/atom/pseudoXML.f
Pseudo/atom/pxf.F90
Pseudo/atom/velect.f
Pseudo/atom/version.h
Src/MPI/Makefile
Src/SiestaXC/Testers/makefile
Src/SiestaXC/Testers/test1.f90
Src/SiestaXC/Testers/test3.F90
Src/SiestaXC/Testers/test4.F90
Src/SiestaXC/Testers/test5.f90
Src/SiestaXC/atomxc.F90
Src/SiestaXC/cellxc.F90
Src/SiestaXC/ggaxc.f
Src/SiestaXC/ldaxc.f
Src/SiestaXC/makefile
Src/SiestaXC/siestaxc.F90
Src/SiestaXC/vdwxc.F90
Src/SiestaXC/vv_vdwxc.F90
Src/SiestaXC/xcmod.f90
Src/atom.F
Src/dynamics.f
Src/fsiesta_mpi.F90
Src/molecularmechanics.F90
Src/write_subs.F
Src/xc.f
Util/DensityMatrix/README
Util/DensityMatrix/makefile
Util/JobList/Examples/Ice/iceChecks.jobs
Util/JobList/README
Util/JobList/Src/jobList.f90
Util/SiestaSubroutine/README
Src/SiestaXC/Testers/test2.F90
----------------------------------------------------------------
December 16, 2014 A. Garcia trunk-459--pexsi-59--v0.7-11
More documentation. Cosmetic changes in output
Improve the documentation of some features.
Remove very low-level output and wrap other according to verbosity levels
(work in progress).
modified:
Docs/siesta.tex
Src/m_pexsi_dos.F90
Src/m_pexsi_driver.F90
Src/m_pexsi_local_dos.F90
Src/m_redist_spmatrix.F90
----------------------------------------------------------------
December 15, 2014 A. Garcia trunk-459--pexsi-59--v0.7-10
Document the PEXSI features and update interface to v0.7.3
Wrote the first version of a new section of the manual devoted to
PEXSI.
Updated the interpretation of the PEXSI.safe-width-ef-solver parameter
to make it consistent with the psimilar parameter for
inertia-counting.
Deprecated the use of the parameter PEXSI.inertia-count.
A minor cosmetic change in f_ppexsi_interface.f90 in the official
v0.7.3.
modified:
Docs/siesta.tex
Src/f_ppexsi_interface.f90
Src/m_pexsi_driver.F90
Src/Sys/macosx-pexsi.make
--------------------------------------------------------------
December 3, 2014 A. Garcia trunk-459--pexsi-59--v0.7-9
Fix factor-of-two in DOS from inertia-count
The inertia-count routine counts eigenvalues. Hence, we need
a factor of two for properly getting the integrated density of states.
modified:
Src/m_pexsi_dos.F90
--------------------------------------------------------------
December 2, 2014 A. Garcia trunk-459--pexsi-59--v0.7-8
Re-implemented the local DOS feature
Used the selected-inversion interface.
The number of processors per pole for this operation can
be independently specified by
PEXSI.LocalDOS.npPerPole N
In the absence of this line, the value of PEXSI.npPerPole is used.
NOTE: Due to the extra call to dhscf to convert the reduced DM to the
LDOS (which is a "charge density" at the desired energy), the file
Rho.grid.nc is overwritten with the LDOS information. There is
currently no way to avoid this. The file can be re-generated from the
SystemLabel.RHO file after the Siesta run using the Util/Grid/grid2cdf
program.
renamed:
Src/m_pexsi_local_dos.F90_old => Src/m_pexsi_local_dos.F90
modified:
Src/Makefile
Src/siesta_analysis.F
Src/m_pexsi_local_dos.F90
--------------------------------------------------------------
December 1, 2014 A. Garcia trunk-459--pexsi-59--v0.7-7
Fix formatting problems in long source lines
Some lines included backslashes that confused some compilers. Other
long lines in the PEXSI modules have now been split to fit within the
classic 80 columns.
modified:
Src/m_pexsi_dos.F90
Src/m_pexsi_driver.F90
-------------------------------------------------------------
November 26, 2014 A. Garcia trunk-459--pexsi-59--v0.7-6
Re-implement DOS calculation
Use call to the raw inertia-count routine.
Do not try to re-use the plan, as it would complicate
the program flow.
renamed:
Src/m_pexsi_dos.F90_old => Src/m_pexsi_dos.F90
modified:
Src/Makefile
Src/siesta_analysis.F
Src/m_pexsi_dos.F90
--------------------------------------------------------------
November 13, 2014 A. Garcia trunk-459--pexsi-59--v0.7-5
Provide a safe bracket around mu for the solver
Revised the heuristics for the 'solver-only' calls to add a bracket
in case a fall-back to inertia-counting is needed.
modified:
Src/m_pexsi_driver.F90
--------------------------------------------------------------
November 6, 2014 A. Garcia trunk-459--pexsi-59--v0.7-4
Add a new 'options' field for mu0, to initialize the solver.
The heuristics for the 'solver-only' calls have to be revised,
since there is in principle no need for a bracket, but a
fall-back to inertia-counting is possible.
modified:
Src/f_ppexsi_interface.f90
Src/m_pexsi_driver.F90
--------------------------------------------------------------
November 4, 2014 A. Garcia trunk-459--pexsi-59--v0.7-3
Use heuristics for re-use of inertia-count brackets
Take some code from the old version to provide heuristics for the
optimization of initial brackets during the SCF loop. So far only
the inertia-count stage is treated.
Re-organized the code into internal subroutines for clarity.
modified:
Src/m_pexsi_driver.F90
--------------------------------------------------------------
October 27, 2014 A. Garcia trunk-459--pexsi-59--v0.7-2
Reuse plan in simple KSDFT driver
Store the 'plan' in a new m_pexsi module, and
initialize and finalize as needed.
Still no optimization of initial bracket during the SCF loop.
added:
Src/m_pexsi.f90
modified:
Src/Makefile
Src/m_pexsi_driver.F90
Src/siesta_forces.F
--------------------------------------------------------------
October 14, 2014 A. Garcia trunk-459--pexsi-59--v0.7-1
Simple KSDFT driver from new interface
Proof of concept.
No plan reuse.
No optimization of initial bracket during the SCF loop.
removed:
Src/m_pexsi_interface.f90
added:
Docs/pexsi-v0.7.CHANGES
Src/Sys/macosx-pexsi.make
Src/f_ppexsi_interface.f90
Src/m_pexsi_driver.F90
Tests/si64-pexsi/
Tests/si64-pexsi/makefile
Tests/si64-pexsi/si64-pexsi.fdf
Tests/si64-pexsi/si64-pexsi.pseudos
renamed:
Src/m_pexsi_dos.F90 => Src/m_pexsi_dos.F90_old
Src/m_pexsi_local_dos.F90 => Src/m_pexsi_local_dos.F90_old
Src/m_pexsi_solver.F90 => Src/m_pexsi_solver.F90_old
modified:
Src/Makefile
Src/siesta_analysis.F
|