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Siesta-1.2.15 (changes for School, non-coll gga, spin spiral, f90 denchar) (CHANGES from 1.25 to 1.2.15 follow)
Version: 1.2.15 Date: 2002/07/14 17:00 Title: Cosmetic changes for School Author: Alberto Garcia
Description:
The atomic generation routines have been enhanced to provide more information for plotting. Gen-basis now accepts only one species. Tutorials directory added. The manual has been updated to mention the existence of the ATOM manual.
======================================================================= Version: 1.2.14 Date: 2002/06/28 17:00 Title: Non-collinear GGA Author: Jose M. Soler <jose.soler@uam.es>
Description:
Support for non-collinar GGA. The local xc energy is made dependent of the gradient of the density and of the MAGNITUDE of magnetization, but not of the gradient of the magnetization direction. Implemented by Victor M. Garcia <victor@condmat.uniovi.es>
Files:
xc.f: Modified the subrutine GGAXC to allow for non-collinear spin.
======================================================================= Version: 1.2.13 Date: 2002/06/24 12:45 Title: Spin spiral Author: Jose M. Soler <jose.soler@uam.es>
Description:
Support for spin-spiral states, implemented by Victor M. Garcia <victor@condmat.uniovi.es>
Files:
dhscf.F: Call to rhoofdsp and vmatsp. diagon.F: Call to diagsprl. kgridinit.F: If spiral, skip time reversal symmetry (include all k's) kgrid.F If spiral, skip time reversal symmetry (include all k's) diagsprl.F New. Diagonalizes the Hamiltonian for spin spiral. ipack.f New. Packs/unpacks several integer indexes into/out of one readsp.f New. Reads spiral wave vector rhoofdsp.f New. Substitutes rhoofd for spiral configurations. vmatsp.f New. Substitutes vmat for spiral configurations. Makefile Add diagsprl.F, ipack.f, readsp.f, rhoofdsp.f, and vmatsp.f
======================================================================= Version: 1.2.12 Date: 2002/06/20 17:00 Title: Simplification of fdf module Author: Alberto Garcia
Description:
The fdf module provides f90 interfaces for the f77 routines in fdf.f, as well as new, pure-f90 routines. Until now there was also an overloaded routine "fdf_get" which could stand for any of the specific scalar routines. Unfortunately, either the Intel or the PGI compiler chokes with its implementation. It is almost certain that these are compiler errors. However, in the interest of portability, the "fdf_get" interface has been removed.
For the same reason, the routine fdf_parsed_string (currently not used in Siesta) has been removed.
Changed Files:
fdf/fdf_mod.f in Src: basis_specs.f coor.f initatom.f chemical.f fdf_mod.f spin_init.f
======================================================================= Version: 1.2.11 Date: 2002/06/11 17:00 Title: Changes for (partial) support of Intel Fortran Compiler Author: Alberto Garcia
Description:
The Intel Fortran Compiler is apparently strong at optimization but very weak at following standard practice. It is not trivial to integrate full support for it, but the current version of Siesta (at least the serial incarnation) can still be made to compile portably with a few kludges. At this point there is no support for MPI or NetCDF.
1. Changes in fdf/fdf_mod.f: addition of redundant internal interfaces. 2. fdf/makefile: kludge to make the fdf directory visible in the "subprogram catalog", and to deal with new extension for module files. 3. Makefile: clean procedure updated. 3. New intel*.make files in Sys.
Thanks to Eduardo Anglada for helping with the catalog issue.
Changed Files:
fdf/fdf_mod.f fdf/makefile Makefile Src/Sys/intel-mkl.make: New file. Uses optimized mkl libraries Src/Sys/intel-nolibs.make: IFC needs a special library...
======================================================================= Version: 1.2.10 Date: 2002/06/07 15:00 Title: Bugs in non-collinear spin Author: Jose M. Soler <jose.soler@uam.es>
Description:
1. Avoid out-of-bounds in array qos
2. Definition of hermiticity relations for the Hamiltonian and density matrix in diag2g.F and diag2k.F
4. Modified the density matrix in diag2k.F to take ino account the time reversal symmetry.
5. Modified siesta.F to skip the eigenvectors calculation if there is only one SCF step.
All these bugs were found and corrected by Victor M. Garcia <victor@condmat.uniovi.es>
Files:
diag2g.F Correct hamiltonian hermicity diag2k.F Correct hamiltonian hermicity and time-reversal in DM mulliken.F Avoid out-of-bounds in array qos siesta.F Avoid writting noncalculated eigenvalues siesta.tex Date and version updated
======================================================================= Version: 1.2.9 Date: 2002/04/30 15:00 GMT Title: Vmat fix Author: Julian Gale <j.gale@ic.ac.uk>
Description:
An error in the diagonal elements of Vlocal has been corrected, as well as a few more minor items.
Files:
meshmatrix.F Case where no mesh points are allocated to a node during parallel execution is handled properly with respect to zero length arrays. on_subs.F Duplicate definition of numbtmp removed vmat.f Error in diagonal elements of Vlocal corrected xc.f Variable name corrected in pzxc from DECPDN -> DECFDN ======================================================================= Version: 1.2.8 Date: 2002/04/11 Title: Bug fixed in vmat.f, rhoofd.f, and dfscf.f Author: Javier Junquera <Javier.Junquera@ulg.ac.be>
Description:
1. A bug has been fixed in the subroutines that calculate the integrals in the real space mesh. If the longest orbital of a given specie is unoccupied in the free atom, then some points were wrongly skipped while calculating the integrals. The definition of the cutoff radiae has been modified in vmat, rhoofd and dfscf Files: vmat.f, rhoofd.f, dfscf.f 2. The maximum number of iterations to converge the Fermi energy has been increased to 100. For some systems 50 is not a large enough number. File: fermid.F
3. Customary changes in file Src/version.F and Docs/CHANGES File: version.F, Docs/CHANGES
======================================================================= Version: 1.2.7 Date: 2002/02/06 Title: PDOS calculation back into siesta.F... Author: Alberto Garcia <wdpgaara@lg.ehu.es>
Description:
The PDOS calculation had been deactivated in siesta.F due to an error. It has been put back in. File: siesta.F
======================================================================= Version: 1.2.6 Date: 2002/02/04 Title: Interface with F90 Denchar Utility Author: Javier Junquera <Javier.Junquera@ulg.ac.be>
Description:
1. The interface between Siesta and Denchar has been implemented using Fortran 90. File: plcharge.F
2. The interface routine is called again from Siesta. (This call was commented in the fortran 90 Siesta branch. File: siesta.F
3. Subroutine plcharge is included in the object list. File: Makefile
4. Almost all the routines in the utility package Denchar have been rewritten in Fortran 90 in order to make it compatible with the 1.X version of Siesta. Files: Util/Denchar
5. Customary changes in file Src/version.F and Docs/siesta.tex File: version.F ======================================================================= Version: 1.2.5 Date: 2002/01/17 Title: Bug fix in pdos.f, reorg of ghost routine, lmxkb info for users Author: Alberto Garcia <wdpgaara@lg.ehu.es>
Description:
1. Fixed a writing bug in pdos.f (for spin-polarized calculations). File: pdos.f
2. Make f-channel the highest-l projector used. Inform the user about the possibility of using a lower lmxkb. File: basis_specs.f
3. Reorganize routine ghost (avoid computing excited state if not necessary). Remove references to "atom.h". File: atom.f =======================================================================
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Alberto Garcia |
19 years ago
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