1----------------------------------------------------------------- 2October 24, 2013 Alberto Garcia trunk-445--pexsi-50--matio-6 3Fix bug in dmbs2dm. Change name of argument to write_mat 4 5* A record was missing in the conversion to classic DM format by 6Util/DensityMatrix/dmbs2dm. 7 8* The optional argument to signal blocked operation in write_mat in 9module m_matio has been changed from "historical" to "compatible". 10 11modified: 12 Src/m_iodm.F 13 Src/m_matio.F90 14 Src/overlap.f 15 Src/save_density_matrix.F 16 Util/DensityMatrix/dmbs2dm.F90 17 18----------------------------------------------------------------- 19October 23, 2013 Alberto Garcia trunk-445--pexsi-50--matio-5 20Write converter from blocked to non-blocked and deploy 21 22The newly re-organized DM and H information is now written 23to file in "blocked format" by default, unless the option 24 25 Use.Blocked.WriteMat F 26 27is used. 28 29The new format is not backwards compatible. A converter 30program (Util/DensityMatrix/dmbs2dm.F90) has been written 31to post-process those files intended for further analysis 32or re-use in Siesta. This is the best option for now, since 33it allows liberal checkpointing with a much smaller time 34consumption, and only incurs costs when re-using or analyzing 35files. 36 37Note that TranSiesta will continue to produce .DM files, 38in the old format (See save_density_matrix.F) 39 40( To test the new features, the option 41 42 S.Only T 43 44can be used. It will produce three files: a standard one, 45another one with optimized MPI communications, and a third, 46blocked one. 47) 48 49 50added: 51 Util/DensityMatrix/dmbs2dm.F90 52 Util/DensityMatrix/f2kcli.F90 53 Util/DensityMatrix/m_getopts.f90 54modified: 55 Src/Makefile 56 Src/m_iodm.F 57 Src/save_density_matrix.F 58 Util/DensityMatrix/makefile 59 60----------------------------------------------------------------- 61October 22, 2013 Alberto Garcia trunk-445--pexsi-50--matio-4 62Use larger chunks for file writes 63 64The information in a whole "blocksize"-worth of data is now 65written to a single record on disk. This speeds up the I/O 66significantly. 67 68The new format is not backwards compatible. A new reading routine 69(possibly with on-the-fly blocksize changes) has to be written. 70 71modified: 72 Src/Makefile 73 Src/m_matio.F90 74 Src/overlap.f 75 Src/siesta_forces.F 76