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Siesta 1.4.9 -- after siesta-as-subroutine + misc fixes (CHANGES from 1.4.2 to 1.4.9 follow)
Version: 1.4.9 Date: 2004/02/01 18:00 Title: Miscellaneous fixes for portability Author: Alberto Garcia <wdpgaara@lg.ehu.es>
Description: Consolidation of various fixes for portability.
Files:
Src/basis_types.f : use kind(dp) instead of real*8 Src/iodm.F : use ionew Src/pseudopotential.f : use ionew Src/pdos.F : Remove unused variables, arguments, and functions. Src/siesta.F : Remove unused arguments in call to pdos. Remove hollerith constructs. Src/periodic_table.f : Make mass data real, instead of double precision. Src/xlf.f : New file for IBM-XL support (flush routine) Src/f2kcli.F90 : New file for command-line argument parsing. Src/iopipes.F90 : Add conditional block for NAG compilation.
Src/Makefile : Remove f2kcli from gen-basis and siesta (mpich problems) Src/gen-basis.F : Remove f2kcli code.
Src/denchar.F m_denchar_geom.f m_denchar_init.F m_denchar_io.F m_denchar_neighb.f m_denchar_work.f : New files for denchar in top directory. Util/Denchar/Docs/denchar.tex: Manual for denchar updated. Util/Denchar/Docs/CHANGES : Updated to reflect change in code location. Util/Denchar/Src/Makefile : Disabled.
Util/Contour/grid2d.f : float to dble. Open statements changed. Util/PyAtom: shape.sh : extracts cell shape data from output file.
Src/NetCDF/Makefile: add default line. Add FFLAGS_NETCDF symbol. Src/Libs/makefile : do not include machine.o in dc_lapack.a Src/Sys/pgf90.make : Add dc_lapack.a to COMP_LIBS. Tab for atom.o. CDF optional Src/Sys/pgf90-mpich.make : As above plus some documentation on MPI stuff Src/Sys/macosx-xlf.make Src/Sys/macosx-nag.make : New files for MacOS X support. Src/Sys/nag-darwin-nolibs.make : Removed. Obsolete
Util/PyAtom/local.biggles.py: change Vlocal to Reduced_vlocal.
======================================================================= Version: 1.4.8 Date: 2004/01/26 16:00 Title: Fixes in inver, pulay, fermispin, plstm. Author: Pablo Ordejon <ordejon@icmab.es>
Description: Fixes to correct bugs and/or improve the stability of the inversion routines, the Pulay mixing and the fixed spin calculations. These fixes correct the degradation of performance of selfconsistency convergence of Siesta 1.3 compared to 1.2. Small change on utility plstm.f to avoid problems in some compilers. Files: cgwf.F : New interface with inver dynamics.F : New interface with inver diagg.F : Corrects call to fermispin diagk.F : Corrects call to fermispin diagkp.F : Corrects call to fermispin fermid.F : Now contains fermispin subroutine; fermispin now calculates and returns entropy. fermispin.F : Elliminated; content included now in fermid.F inver.f : New interface, returns error message if unsuccessful execution pulayx.F : New interface with inver; corrected stability version.F90 : Customary changes Makefile : Elliminated reference to fermispin.F Docs/CHANGES : Customary changes Util/plstm.f : Changed input flags
======================================================================= Version: 1.4.7 Date: 2004/01/22 17:00 Title: Bug in normalization of DOS Author: Javier Junquera <jjunquer@physics.rutgers.edu>
Description: The Density Of States was divided twice by the number of k-points. This bug is present since version 1.2.41. Files: pdosk.F : The number of k-points, NK, has dropped from the normalization factor, NORM version.F90 : Customary changes Docs/CHANGES : Customary changes
======================================================================= Version: 1.4.6 Date: 2004/01/19 16:30 Title: Siesta as a subroutine Author: Jose M. Soler <jose.soler@uam.es>
Description: A new utility routine module that can be used by external programs to communicate with siesta processes (running separatedly) to send coordinates and receive forces, as if siesta were a conventional force-field subroutine. Files: iopipes.F90 : New module with the routines to communicate with the user's driver program through Unix pipes redata.F : Accepts new option MD.TypeOfRun=forces reinit.F : Appends a number to file INPUT_TMP siesta.F : Calls to the communication routines added Makefile : Added file iopipes.o Util/SiestaSubroutine : New directory. Contains the module fsiesta, with the routines to be called by the user's program, and the subdirectory FmixMD with an example. See its file README for details. Docs/siesta.tex : Explains the new option MD.TypeOfRun=forces
======================================================================= Version: 1.4.5 Date: 2003/12/05 13:45 Title: Bug fix (initdm) Author: Jose M. Soler <jose.soler@uam.es>
Description: A small denominator has been added to avoid a division by zero when one tries to polarize a closed-shell atom. A warning has also been added for this case.
Files: initdm.F: small denominator and warning added
======================================================================= Version: 1.4.4 Date: 2003/11/18 19:00 Title: Bug fix (initwave) Author: Javier Junquera <jjunquer@physics.rutgers.edu>
Description: Two allocatables variables were incorrectly deallocated
Files: writewave.F: inquiry for the status of values and integs before deallocate
======================================================================= Version: 1.4.3 Date: 2003/11/07 17:00 Title: Bug fix (Plrho) Author: Jose M. Soler <jose.soler@uam.es>
Description: An index was incorrectly initialized, causing problems in spin polarized systems
Files: Util/Plrho/iorho.f : Instruction ind=0 moved inside spin loops
======================================================================= Version: 1.4.2 Date: 2003/11/05 17:30 Title: Bux fix (initwave) Author: Javier Junquera <jjunquer@physics.rutgers.edu>
Description:
A memory problem, that appeared when more than 4 values were introduced in each line of the block WaveFuncKPoints, has been fixed. The variables values and integs in the subroutine initwave (module writewave) have been redefined as allocatable.
Files: writewave.F : variables values and integs defined as allocatable version.F90, CHANGES : Customary changes siesta.tex : Change of affiliation
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Alberto Garcia |
19 years ago
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