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Committer:
Alberto Garcia
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Date:
2015-06-22 09:32:02 UTC
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Revision ID:
albertog@icmab.es-20150622093202-enhjztqfku2e976q
Revert previous change affecting FA and FC files. FAC/FCC files.
* At revno 464, a change was introduced to output the constrained
forces to the FA and FC files. This had unintended consequences for
some analysis tools.
The change has been reverted, and the FC/FA files are now created as
before. In addition, if constraints are used, new FCC/FAC files
will be created with the constrained forces.
The vibra utility will default to use the FCC files if the
GeometryConstraints block exists, and in any case the
force-constants file to use can be specified with the Vibra.FC fdf
option.
To support these changes, the write_forces subroutine has now
the geometry step as an additional argument.
The writing of forces has been moved to its appropriate place in the
write_subs modules.
* Some more cosmetic changes in the Vibra package.
modified:
Docs/siesta.tex
Src/Makefile
Src/iofa.f
Src/ofc.f
Src/siesta_analysis.F
Src/siesta_forces.F
Src/state_analysis.F
Src/write_subs.F
Util/Vibra/Docs/CHANGES
Util/Vibra/Docs/vibra.tex
Util/Vibra/Examples/README
Util/Vibra/Examples/si54.bands
Util/Vibra/Examples/si54.fdf
Util/Vibra/Src/Makefile
Util/Vibra/Src/fcbuild.f
Util/Vibra/Src/recoor.f
Util/Vibra/Src/vibra.f