~roberto-robles/siesta/trunk-RRR : changes

~roberto-robles/siesta/trunk-RRR » Changes from revision 576

From Revision 553 to 534

Rev	Summary	Authors	Date
553	Updated SCF print-outs Updated SCF print-outs - Now dDmax and dHmax are both printed (always) - Added more digits to the output so that non-collinear and spin-orbit etc. have the same format. - After the final step the fermi energy is now also printed in the list of Final energies	Nick Papior	7 years ago
552	Fixed none orbital pivoting ('none' should be equivalent to ... Fixed none orbital pivoting ('none' should be equivalent to orb+none) - If a transiesta users requests Pivot 'none' there was a bug related to defaulting the atomic pivoting table. This has been fixed now.	Nick Papior	7 years ago
551	Enabled BLAS and LAPACK sources shipped with siesta fixes lp... Enabled BLAS and LAPACK sources shipped with siesta fixes lp:1593706 - Updated blas.f and lapack.f to encompass all required routines to succesfully compile siesta without having the blas and lapack libraries. We still do not recommend this as performance libraries (especially BLAS) will drastically improve performance. The current sources (without comments) are taken from the lapack svn repository at revision 1776 (v3.6.1) - To make it easier to update the scripts in future commits a create.sh script and linalg2file.py script are added which enables to retrieve the correct sources from the basic lapack/blas sources. - Updated documentation which describes libsiestaBLAS/LAPACK.a - Enabled libsiestaBLAS/LAPACK.a in tbtrans	Nick Papior	7 years ago
550	Updated documentation and explained more on TS.Analyze Updated documentation and explained more on TS.Analyze	Nick Papior	7 years ago
549	Made transiesta analyzation start sooner Made transiesta analyzation start sooner - Moving the analyzation step more up uses less memory and allows extremely large systems to be analyzed on small laptops (execution time may be long). - Introducing a pivoting table for looking up the min/max columns improved rgn2tri algorithm by orders of magnitude. - Moved a couple of the integers to long for large scale calculations. - Removed METIS from rgn2tri analyzis	Nick Papior	7 years ago
548	Fixed command line options for siesta Fixed command line options for siesta - The PEXSI branch introduced command line-options. However, that was also introduced in transiesta branch Now they are merged in a standard form. - Updated manual to reflect these changes. - Also fixed bug for piping AND using command line options	Nick Papior	7 years ago
547	Updated compatibility notes, MixH -> default Updated compatibility notes, MixH -> default - Updated compatibility notes for specifics regarding the 4.1 release - Made MixHamiltonian the default mixing option. - Updated documentation for siesta by moving a couple of the basic entries to the new format.	Nick Papior	7 years ago
546	Removed superfluous print-outs Removed superfluous print-outs - The memory print-outs was more than likely related to PEXSI for checking that the splitting of the workers and PEXSI-nodes - The entropy print-out is now only performed in PEXSI compilations - The defaults for the timers are now reverted in case of non-PEXSI runs. - Updated the manual for a couple of entries related to timings.	Nick Papior	7 years ago
545	Fixed PEXSI compilation and deferred the Nodes count Fixed PEXSI compilation and deferred the Nodes count - A couple of define flags for PEXSI was not up to date, possibly lost during the merge(?). Well... - Updated print-out of computational method in read_options. - Moved printing of number of nodes to one line	Nick Papior	7 years ago
544	Finalized the NOTES.documentation about the tags. Finalized the NOTES.documentation about the tags.	Nick Papior	7 years ago
543	Small fixes in m_mixing according to lp:1611265 Small fixes in m_mixing according to lp:1611265 - Fixed OpenMP statement - Fixed double naming of constants and routines - Fixed history_init calls in transiesta	Nick Papior	7 years ago
542	Merged documentation, see Docs/branch-changes/NOTES.document... Merged documentation, see Docs/branch-changes/NOTES.documentation This merge introduces a new documentation scheme for LaTeX. It intrinsically introduces clickable fdf-flags and creates 3 relevant indices, 1) regular index, 2) fdf-flag (only!) index and a files index. Test-suite ran. No problems (some of them, however, needs to be updated such that problems shouldn't occur)	Nick Papior	7 years ago
541	Temporary work-around for supercell changes Temporary work-around for supercell changes The TS branch introduced a kill of siesta when the supercell was changed during an MD. This may not always be the case if the supercell structure is correct, but the connected supercells are changing. In that case will it be acceptable to continue. However, there may be cases where this is not applicable. This will be fully fixed in future cases where the supercell information is retained in restart files.	Nick Papior	7 years ago
540	Moved many of the CHANGES files to the branch-changes Moved many of the CHANGES files to the branch-changes Their use will probably be discouraged to be used. The one main use for future CHANGES would provide a complete (single) detailed description of the branch changes.	Nick Papior	7 years ago
539	Merged transiesta Merged transiesta Added die routine for non-complete principal connections and precision control of the SE convergence. Changed the { to [ for list construction in FDF. Added fdf_bphysical to read 'VN' (value name)	Nick Papior	7 years ago
538	Merged PEXSI-solver interface code Merged PEXSI-solver interface code Please see the manual for the new options related to the PEXSI solver. Keep in mind that this solver is competitive only for very large calculations. Alberto Garcia thanks Lin Lin, Chao Yang, Georg Huhs, and Nick Papior for their help with the design and coding of the interface. Developer note: Please see the "Notes for PEXSI operation" in Src/siesta.F for a brief overview of the basic coding changes that need to be kept into account for further development work.	Alberto Garcia	7 years ago
537	Fixed utility build and exact library names Fixed utility build and exact library names Changing the libvardict is now complete. There where several problems in utilities. Fixed all references for fdf_global_get.	Nick Papior	7 years ago
536	Removed fdf_global module Removed fdf_global module - The fdf library inherently handles parallel access. Thus the fdf_global module was unnecessary. It has been removed and all calls changed.	Nick Papior	7 years ago
535	Fixes compilation of Nick libraries Fixes compilation of Nick libraries - libvardict.a has changed name to libfdict.a to make it easier to grasp. - In both NCDF and fdict libs the PP processor command has changed name to CPP (PP is non-standard). Further the default CPP command is now $(FC) -E -P -x c which may be overwritten using CPP in arch.make	Nick Papior	7 years ago
534	Fixes lp:1605689, bands for NC Fixes lp:1605689, bands for NC - Interface call for diag2k in bands was erroneous	Nick Papior	7 years ago