lp:~albertog/siesta/4.1-wfs
Created by
Alberto Garcia
and last modified
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Diff: 40851 lines (+32943/-4438)99 files modifiedDocs/Contributors.txt (+1/-0)
Docs/siesta.tex (+1/-0)
Src/Makefile (+5/-5)
Src/bands.F (+41/-59)
Src/diag2g.F (+18/-5)
Src/diag2k.F (+66/-24)
Src/diag3g.F (+21/-6)
Src/diag3k.F (+61/-21)
Src/diagg.F (+8/-6)
Src/diagk.F (+5/-1)
Src/diagon.F (+3/-3)
Src/ioeig.f (+11/-5)
Src/m_spin.F90 (+2/-0)
Src/print_spin.F90 (+64/-49)
Src/siesta_analysis.F (+100/-70)
Src/writewave.F (+116/-79)
Tests/Pseudos/Bi.psf (+3061/-0)
Tests/Pseudos/Se.psf (+2891/-0)
Tests/Reference/bi2se3_3ql.out (+889/-0)
Tests/bi2se3_3ql/bi2se3_3ql.fdf (+158/-0)
Tests/bi2se3_3ql/bi2se3_3ql.pseudos (+1/-0)
Tests/bi2se3_3ql/makefile (+6/-0)
Util/COOP/Docs/UnitsAndMeaningOfCurves.txt (+55/-33)
Util/COOP/Makefile (+19/-5)
Util/COOP/README (+40/-0)
Util/COOP/Tests/bi2se3_3ql/README (+24/-0)
Util/COOP/Tests/bi2se3_3ql/spin_texture.dat.reference (+14150/-0)
Util/COOP/Tests/ge_fatbands_so/README (+55/-0)
Util/COOP/Tests/ge_fatbands_so/coo.gplot (+3/-0)
Util/COOP/Tests/ge_fatbands_so/coo.mpr (+10/-0)
Util/COOP/Tests/ge_fatbands_so/fatbands.mpr (+22/-0)
Util/COOP/Tests/ge_fatbands_so/pdos.gplot (+3/-0)
Util/COOP/Tests/ge_fatbands_so/pdos.mpr (+8/-0)
Util/COOP/dm_creator.F90 (+77/-145)
Util/COOP/fat.f90 (+46/-20)
Util/COOP/io_hs.f90 (+2/-0)
Util/COOP/main_vars.f90 (+4/-2)
Util/COOP/mprop.f90 (+179/-107)
Util/COOP/read_spin_texture.f90 (+103/-0)
Util/COOP/spin_texture.f90 (+419/-0)
Util/COOP/subs.f90 (+66/-5)
Util/Denchar/Docs/README (+0/-3)
Util/Denchar/Docs/denchar.tex (+16/-32)
Util/Denchar/Src/Makefile (+11/-12)
Util/Denchar/Src/README (+27/-1)
Util/Denchar/Src/denchar.f (+90/-133)
Util/Denchar/Src/itochar.f (+0/-54)
Util/Denchar/Src/local_reinit.f (+6/-10)
Util/Denchar/Src/readsts.f (+0/-174)
Util/Denchar/Src/readwaves.f (+0/-163)
Util/Denchar/Src/rhoofr.f (+134/-155)
Util/Denchar/Src/stsofr.f (+0/-371)
Util/Denchar/Src/wavofr.f (+452/-495)
Util/Denchar/Src/wrout.f (+1/-30)
Util/Eig2DOS/Eig2DOS.f90 (+37/-18)
Util/Grid/README (+3/-1)
Util/Grid/g2c_ng.f (+13/-4)
Util/Grid/m_gridfunc.F90 (+248/-10)
Util/Grid/makefile (+8/-1)
Util/Grid/v_info.f90 (+36/-0)
Util/README (+5/-5)
Util/STM/README.md (+80/-0)
Util/STM/ol-stm/Docs/stm.tex (+165/-157)
Util/STM/ol-stm/Examples/2d.gplot (+17/-0)
Util/STM/ol-stm/Examples/Benzene/C.psf (+1525/-0)
Util/STM/ol-stm/Examples/Benzene/H.psf (+1527/-0)
Util/STM/ol-stm/Examples/Benzene/benzene-stm.STRUCT_IN (+16/-0)
Util/STM/ol-stm/Examples/Benzene/benzene-stm.fdf (+54/-0)
Util/STM/ol-stm/Examples/ML-Cr/AGCR.fdf (+111/-0)
Util/STM/ol-stm/Examples/ML-Cr/Cr.psf (+2821/-0)
Util/STM/ol-stm/Examples/ML-Cr/README (+7/-0)
Util/STM/ol-stm/Examples/ML-Cr/q.inp (+6/-0)
Util/STM/ol-stm/Examples/README (+10/-9)
Util/STM/ol-stm/Examples/siesta.fdf (+0/-81)
Util/STM/ol-stm/Examples/stm.fdf (+0/-32)
Util/STM/ol-stm/Src/Makefile (+29/-17)
Util/STM/ol-stm/Src/README (+27/-0)
Util/STM/ol-stm/Src/atompla.f (+0/-122)
Util/STM/ol-stm/Src/extrapolate.f (+32/-85)
Util/STM/ol-stm/Src/length.f (+0/-21)
Util/STM/ol-stm/Src/m_wfsx.f (+0/-159)
Util/STM/ol-stm/Src/mainstm.F (+116/-152)
Util/STM/ol-stm/Src/matvect.f (+0/-27)
Util/STM/ol-stm/Src/readstm.f (+20/-24)
Util/STM/ol-stm/Src/redata.f (+3/-4)
Util/STM/ol-stm/Src/stm.f (+388/-463)
Util/STM/ol-stm/Src/sts.f (+582/-0)
Util/STM/ol-stm/Src/vacpot.f (+55/-110)
Util/STM/simple-stm/Makefile (+15/-14)
Util/STM/simple-stm/README.NXNY (+24/-0)
Util/STM/simple-stm/options.f90 (+201/-0)
Util/STM/simple-stm/plstm.f90 (+547/-401)
Util/STM/simple-stm/plsts.f (+126/-0)
Util/WFS/README (+18/-0)
Util/WFS/info_wfsx.f (+0/-81)
Util/WFS/m_getopts.f90 (+202/-0)
Util/WFS/makefile (+7/-2)
Util/WFS/readwfx.f90 (+310/-154)
version.info (+1/-1)
Related source package recipes
Branch information
Recent revisions
- 1118. By Alberto Garcia
-
Remove mentions of info_wfsx from makefile. Fix vpath issue
A fossil file was still mentioned in Util/WFS/makefile.
Fixed (thanks to N. Papior) an issue with the re-use of Util/Grid/m_gridfunc
in the plstm compilation. - 1116. By Nick Papior
-
Used tSpin constructs in bands/writewave
Using tSpin cleans up a bit some of the 'magic' variables used in
several places.Also, a clean up of print_spin has removed duplicate work for SO
calculations.(Thanks to Nick Papior)
- 1112. By Alberto Garcia
-
Pass wf-blocksize explicitly to 'writew'
In order to abstract its functionality, the effective wave-function
blocksize (used in the Scalapack block-cyclic distribution) is passed
explicitly to 'writew'. - 1109. By Alberto Garcia
-
Allow selection of k-point and wf in denchar
By using command-line arguments, denchar can plot
only selected wave-functions, based on the k-point index
and the wf index. For example:denchar -k 3 -wf 4 file.fdf
or
denchar -k 3 -wf 4 < file.fdf
To plot all the wfs at a given k-point, just use the -k option.
To plot all wfs, do not use any options.
Branch metadata
- Branch format:
- Branch format 7
- Repository format:
- Bazaar repository format 2a (needs bzr 1.16 or later)
- Stacked on:
- lp:siesta
