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October 24, 2013 Alberto Garcia trunk-445--pexsi-50--matio-6
Fix bug in dmbs2dm. Change name of argument to write_mat
* A record was missing in the conversion to classic DM format by
Util/DensityMatrix/dmbs2dm.
* The optional argument to signal blocked operation in write_mat in
module m_matio has been changed from "historical" to "compatible".
modified:
Src/m_iodm.F
Src/m_matio.F90
Src/overlap.f
Src/save_density_matrix.F
Util/DensityMatrix/dmbs2dm.F90
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October 23, 2013 Alberto Garcia trunk-445--pexsi-50--matio-5
Write converter from blocked to non-blocked and deploy
The newly re-organized DM and H information is now written
to file in "blocked format" by default, unless the option
Use.Blocked.WriteMat F
is used.
The new format is not backwards compatible. A converter
program (Util/DensityMatrix/dmbs2dm.F90) has been written
to post-process those files intended for further analysis
or re-use in Siesta. This is the best option for now, since
it allows liberal checkpointing with a much smaller time
consumption, and only incurs costs when re-using or analyzing
files.
Note that TranSiesta will continue to produce .DM files,
in the old format (See save_density_matrix.F)
( To test the new features, the option
S.Only T
can be used. It will produce three files: a standard one,
another one with optimized MPI communications, and a third,
blocked one.
)
added:
Util/DensityMatrix/dmbs2dm.F90
Util/DensityMatrix/f2kcli.F90
Util/DensityMatrix/m_getopts.f90
modified:
Src/Makefile
Src/m_iodm.F
Src/save_density_matrix.F
Util/DensityMatrix/makefile
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October 22, 2013 Alberto Garcia trunk-445--pexsi-50--matio-4
Use larger chunks for file writes
The information in a whole "blocksize"-worth of data is now
written to a single record on disk. This speeds up the I/O
significantly.
The new format is not backwards compatible. A new reading routine
(possibly with on-the-fly blocksize changes) has to be written.
modified:
Src/Makefile
Src/m_matio.F90
Src/overlap.f
Src/siesta_forces.F
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