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New options for wavefunction output. 'Fatbands' analysis. Mprop enhancements
(A. Garcia)
* Enhanced 'bands' routine to write out the wavefunctions
If the fdf symbol
WFS.Write.For.Bands
is set to .true., the program will write out the wavefunctions corresponding to the bands specified in the BandLines block.
There are now different file names for wavefunction output:
SystemLabel.bands.WFSX : produced by BandLines + WFS.Write.For.Bands SystemLabel.fullBZ.WFSX : for COOP/COHP-related use SystemLabel.selected.WFSX : produced by WaveFuncKPoints
Note that for down-stream processing, some of these files might have to be renamed to simply 'SystemLabel.WFSX'.
A subset of the bands (for both the BandLines and COOP/COHP cases) can be specified by the fdf keywords:
WFS.Band.Min (int, default: 1) WFS.Band.Max (int, default: number of orbitals)
The energy window options
WFS.Energy.Min WFS.Energy.Max
are not in effect for BandLines.
* New 'Fatbands' functionality
A new utility program ('fat') has been added to generate 'fatband' information. It processes .WFSX files (typically produced during a "bands" calculation) and .HSX files to produce 'EIGFAT' files containing both the eigenvalues ("eig") and the value of the projection of the wavefunction on a given orbital set ("fat"). Most of the code is shared with the PDOS/COOP/COHP program mprop, hence its location in the Util/COOP directory.
A new plotting converter, eigfat2plot, has been placed in the Util/Bands directory. It is suitable for simple 'gnuplot' use.
Added Tests/si_fatbands
* Modified Denchar to read WFSX files
Denchar now reads directly the newer-format WFSX files, which are more compact.
Also, added a new full example in Util/Denchar/Examples, and two python scripts for contour plots, courtesy of Pablo Aguado.
* Moved gnubands.f program to new directory Util/Bands * Added new 'gnubands' program, with more options (Util/Bands/new.gnubands)
* Mprop enhancements
- New energy-range and band-index options in mprop.
* Upgrade of the Util/COOP/mprop program, with new options and clarification of existing ones:
- Allow specification of subsets of bands in Util/COOP/mprop
New options "-b min_band -B max_band" to allow the use of restricted band sets in the generation of PDOS, COOP, and COHP curves.
- Clearer energy-range options in mprop program
The -m/-M options now refer to eigenvalues. Together with the band options (-b/-B), they determine the eigenvectors actually taken into account.
- Add plotting window options to mprop. Cosmetics
The plotting window can now be specified with the -w/-W options. By default it is determined on the basis of the eigenvalue range.
(+ add missing declaration to dm_creator.f90)
added: Tests/Reference-xml/si_fatbands.xml Tests/Reference/si_fatbands.out Tests/si_fatbands/ Tests/si_fatbands/makefile Tests/si_fatbands/si_fatbands.fdf Tests/si_fatbands/si_fatbands.pseudos Util/Bands/ Util/Bands/Makefile Util/Bands/README Util/Bands/eigfat2plot.f90 Util/Bands/f2kcli.F90 Util/Bands/fat.gplot Util/Bands/m_getopts.f90 Util/Bands/new.gnubands.f90 Util/COOP/Tests/si_fatbands/ Util/COOP/Tests/si_fatbands/README Util/COOP/Tests/si_fatbands/fatbands.mpr Util/COOP/fat.f90 Util/Denchar/Examples/2dplot.py Util/Denchar/Examples/FullExample.fdf Util/Denchar/Examples/Si.psf Util/Denchar/Examples/surf.py Util/Denchar/Src/readwavesx.f renamed: Util/gnubands.f => Util/Bands/gnubands.f modified: Docs/siesta.ind Docs/siesta.tex Src/Makefile Src/bands.F Src/diagk.F Src/siesta_analysis.F Src/writewave.F Util/COOP/Makefile Util/COOP/README Util/COOP/Tests/README Util/COOP/dm_creator.F90 Util/COOP/main_vars.f90 Util/COOP/mprop.f90 Util/COOP/subs.f90 Util/Denchar/Docs/CHANGES Util/Denchar/Docs/denchar.tex Util/Denchar/Src/Makefile Util/Denchar/Src/denchar.f Util/Eig2DOS/Eig2DOS.f90 Util/README
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Alberto Garcia |
11 years ago
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