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ChangeLog
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=======================================================
WanT code: Log of Changes
=======================================================
-------------------------------------------------
Date: 12 Aug 2020 Version: want-2.6.1
-------------------------------------------------
12 Aug 2020 issues with compilation within QE fixed.
-------------------------------------------------
Date: 10 Jul 2018 Version: want-2.6.0
-------------------------------------------------
10 Jul 2018 tests and several bugs fixed; qexsd fully supported. (AF)
-------------------------------------------------
Date: 31 Aug 2017 Version: want-2.6.0-beta1
-------------------------------------------------
31 Aug 2017 interface to CRYSTAL17 fixed, courtesy of G. Mallia. (AF)
28 Aug 2017 parallel bug fixed in pp + atmproj. (AF)
25 Aug 2017 fftqe renamed to fftxlib. (AF)
20 Aug 2017 Overlap symmetrization implemented. Circular dependency involving io_module
avoided. (AF)
20 Feb 2016 kpt symmetrization seems to be working. Clenaup and commits done (AF)
27 Dec 2014 Makefile system cleaned and improved. (AF)
25 Dec 2014 implementation of kpt symmetrization in atmproj_tools completed. (AF)
-------------------------------------------------
Date: 03 Nov 2014 Version: WanT-2.5.1
-------------------------------------------------
19 Oct 2014 symmetry module updated to deal with atm_proj symmetrization. (AF)
24 Jul 2014 The structure of extlibs and plugins has been deeply changed;
now most of the packages are directly downloaded from the web (qe-forge). (AF)
-------------------------------------------------
Date: 28 Apr 2014 Version: WanT-2.5.0
-------------------------------------------------
27 Apr 2014 wfk2etsf.x used to interface WanT and Abinit. Suggestion by
T. Rangel. (AF)
17 Apr 2014 bugs fixed in the CRYSTAL to WanT interface. test16 and test13 updated.
polyacetylene case added to test13. All tests runned and checked.
References updated in tests 13,15,16 . (AF)
01 Apr 2014 bug fixed in the calculation of projdos when using non-orthogonal
orbitals. (AF)
23 Aug 2013 workaround for gfortran introduced in overlap_calc (problems
with ZDOTC). Another fix related to gfortran iostat in
namelists added to postprocs. (AF)
22 Aug 2013 updates on modules concerning low-level parallelism (from QE),
configuration, ext lib (eg lapack) management in order to avoid
problems with gfortran. (AF)
04 Aug 2013 positions of the atmproj orbitals reconstructed in unfold.f90
for the sake of determining the orb_mapping. (AF)
02 Aug 2013 unfold.x utility further tested and debugged (especially when
working with ATMPROJ basis). Test18 updated. (AF)
31 Jul 2013 tests (test16 in particular) updated. (AF)
17 Jun 2013 Compilation bugs fixed (courtesy of Marco Gibertini).
Segmentation fault fixed in init_us_1 when having pseudos with
q_with_l = .TRUE. Pointed out byu Marco Gibertini. (AF)
15 Jun 2013 Plotting of the fermi surface upon wannier interpolation added. (AF)
13 Jun 2013 Nasty bug fixed in atmproj module (showing when alat != |a1| ). (AF)
10 Jun 2013 atmproj module updated according to the filtering+shifting
algorithm (courtesy of Luis Agapito). (AF)
15 May 2013 bug fixed in the parallel I/O of bands.x. (AF)
07 May 2013 parser_replica routine updated allowing for skip symbol x.
Transport read_matrix routine updated accordingly. (AF)
17 Apr 2013 clibs and wlibs renamed to clib and baselib. (AF)
13 Mar 2013 Tag WanT-2_5_0_alpha2 added to repository. (AF)
12 Mar 2013 Bug fixed in atmproj module (spin polarized case). test16 further updated. (AF)
11 Mar 2013 atmproj module updated to work with bands.x and dos.x . (AF)
02 Mar 2013 atmproj module updated, input variable eshift added. unfold.f90 updated.
test16 and test18 further developed. (AF)
31 Jan 2013 bug fixed in qexml.f90 (Hubbard_l was allocated with a bad dimension).
Courtesy of Conor Hogan. (AF)
04 Dec 2012 unfolf.f90 pp is able to compute translations matrix elements.
Unfolding seems to work (testing not completed). Test18 added. (AF)
27 Nov 2012 unfold.f90 postproc added after discussing with Giovanni Borghi. (AF)
30 Oct 2012 phiGEMM_v1.9.9 added to trunk. (AF)
23 Oct 2012 more OMP support in disentanglement. (AF)
20 Oct 2012 Some basic OMP support introduced in projections, overlaps,
spherical harmonics, and overlaps related maps. (AF)
19 Oct 2012 Tree structure changed, src/ dir added. ctools, libs renamed to
clibs and wlibs. Makedeps and other scripts changed accordingly.
Version changed to 2.5.0_alpha2 . (AF)
18 Oct 2012 vdW-WF_v1.0 added to plugin repository (Courtesy of P Silvestrelli). (AF)
17 Oct 2012 Gfortran does not allow (according to F90/95 std) to open the same
file on different units. A workaround has been tried. (AF)
21 Sep 2012 management of correlation in transport improved, bugs fixed in the
current examples. (AF)
20 Sep 2012 Bug in the calculation of transport with parallel kpts found and fixed.
Fmt version number of crystal_API changed to 1.0.0. CRIO fmt changed and completed.
Related changes introduced in the CRYSTAL-dev source by G. Mallia. (AF)
08 Aug 2012 naming of smearing modules changed. (AF)
01 Aug 2012 Added capability for phonon transport. updated Makefile for q2trans
in utility for QE-5.0.1. (MBN)
02 Jul 2012 atomic projections from QE/projwfc.x can be used for want-postproc,
including transport. OVerlaps can be used ( from QE > 5.0 ) to
better exploit order(N) techniques. Test11 updated. (AF)
30 Jun 2012 further save of memory usage in transport calculations. (AF)
29 Jun 2012 computational time and memusage partly optimized in transport
calculation to deal with cp2k basis (thanks to Leopold Talirz for help).
Bug fixed in writing correlation memory (transport).
Significant memory optimization on transport started. (AF)
25 Jun 2012 memusage report moved after workspace allocation in transport.
Variable transfer_thr added to conductor namelist. (AF)
21 Jun 2012 write_ham.f90 (written by MBN) inlcuded in the main distribution. (AF)
08 Jun 2012 implementation of the atmproj basis done (minimal working case). (AF)
07 Jun 2012 atomicproj_tools.f90 added: it is meant to convert atomic projection data
from QE to produce a real-space representation of the KS Hamiltonian. (AF)
06 Jun 2012 cp2k_tools.f90 added; interface to cp2k (transport only) implemented and
testing started. The contribution of C.A. Pignedoli and L. Talirz is
acknowledged. Interface is working. (AF)
25 May 2012 qexml.f90 updated to deal with QE-5.0 (CELL_SYMMETRY now optional). (AF)
13 Apr 2012 midpoint.f90 generalized to deal with lower bound cutoff. (AF)
23 Feb 2012 qexml.f90 changed to allow postprocessing of CP runs.
Inclusion of magma libs started. (AF)
10 Feb 2012 CUDA implementation compiling and running, but still crashing. (AF)
01 Feb 2012 branch for version 2.4.0 started (v2.4.0 almost release compliant).
version number in trunk changed to 2.5.0_alpha1 . Inclusion of
phiGEMM (CUDA and GPU) started (thanks also to Filippo Spiga).
conf/ directory renamed to config. (AF)
-------------------------------------------------
Date: 01 Feb 2012 Version: WanT-2.4.0
-------------------------------------------------
Jan 30 2012 util.f90 updated; some calls to utile wrappers renamed. (AF)
Jan 10 2012 bug fixed in libs/files.f90 (tags pointer was not nullified). (AF)
Nov 25 2011 sax2qexml implementation completed (gkvectors re-written). (AF)
Nov 07 2011 sax2qexml utilities added. Bug fixed in qexml_write_wfc.
c_mkdir updated to c_mkdir_int (QE-4.3). (AF)
Nov 02 2011 bug fixed in util.f90 in zmat_diag (the input matrix is
overwritten). Courtesy of Eleonora Luppi. (AF)
Oct 14 2011 operator_module updated; sum_sgm.x tool added to utility. (AF)
Oct 12 2011 version number changed to 2.4.0beta1 . decay.x utility added.
memstat.c routine removed. (AF)
Oct 11 2011 datafile_urot input var added to blc2wan, to allow for and extra
unitary rotation to be plugged in. do_cmplxconjg var added to fix
an old bug in SaX. (AF)
Apr 19 2011 memusage routines added to transport and embed.
Problem with ne_buffer fixed (wasn't it before). (AF)
Mar 17 2011 150th anniversary of unified Italy. FOund and fixed a bug showing up
when damping to file lead-self-energies or conductor green's functions:
In those cases, kpt symmetry should not be used and it is recommended not
to specify the kpt mesh by hand. This makes the 2D FFT working properly.
Checks and tests added.
Buffering of correlation self-energy added. (AF)
Feb 14 2011 want repository moved to qe-forge and converted to svn.
Courtesy of Layla Martin-Samos. (AF)
Jan 25 2011 memstat.c updated from QE-4.2. Courtesy of Yifeng Chen. (AF)
Dec 07 2010 Cleanup in embed and transport. Vars for correlation sgm's
in the leads added. Big changes in correlation module to
be consistent with the new treatment of the self-energies.
Test03 updated including a case study of the Klein paradox. (AF)
Nov 24 2010 iwin_max, iwin_min, ifroz_max, ifroz_min renamed as
iwin_kmax, iwin_kmin, etc.
iwin_max, iwin_min, ifroz_max, ifroz_min vars added
with the meaning to work on all the kpts. (AF)
Nov 23 2010 iotk-lib update to version 1.2.1 . Makefile system slighlty
modified. (AF)
Nov 21 2010 scale, shift parameters added to dos.f90. (AF)
Oct 31 2010 Bug fixed in embed. Trace of the gamma function (coupling matrix)
printed out in the dos file. Test14 updated. (AF)
Oct 30 2010 Bug fixed in embed when using smearing different from lorentzian.
test14 updated with an example of gaussian smearing. (AF)
Oct 24 2010 Further cleanup in embed.f90 and util.f90 . (AF)
Oct 20 2010 Problem (bug?) in g95 when linking ZDOTC. Workaround added to
recompiler by using -D__WORKAROUND_ZDOTC. iotk_cleanup added. (AF)
Oct 19 2010 plot.f90 cleaned up (no ifort warninf msgs when writing cube data).
cleanup in writing data and managing arrays in conductor.f90 .
Bug fixed in current.f90 . Cleanup in many parts of the code
according to ifort debugger report. (AF)
Oct 08 2010 test15 added. bug fixed in sumpdos.f90. (AF)
Oct 07 2010 conductor writes kdata also resolved wrt eigenchannels. (AF)
Oct 06 2010 plot.x program updated to deal with kpt when plotting
eigenchannels. Checks performed. (AF)
Sep 29 2010 bug fixed in plot; bug fixed in hamiltonian_calc; qexml.f90
lib updated to take into account a bug fixed in QE. (AF)
Sep 28 2010 bug fixed: non-hermiticity of resulting hamiltonian
on the wannier basis avoided. Verbosity added to all postprocs.
Documentation updated. Test14 added to check embed.
Version updated to 2.4.0-alpha2. (AF)
Jul 07 2010 bug fixed in the definition of eigenchannel orbitals.
plot procedure extended to eigenchannels. test11 updated.
At the moment the plotting utility is not working when parallel
kpts are used in transport.
version number changed to 2.4.0-alpha (AF)
Jun 10 2010 bug fix in midpoint.f90: input_from_file called
with a wrong interface. Problem reported by Deborah Prezzi. (AF)
May 26 2010 configure flag --enable-etsf-io removed. (AF)
May 11 2010 Error given on reading pseudo when built-in DFT functionals
are different changed to a warning. (AF)
May 08 2010 Small inconsistency in the definition of kpt-weights in dos.x
fixed. (AF)
May 02 2010 fmt "internal" added to available choices. Postprocs
able to start from want files only. (AF)
-------------------------------------------------
Date: 15 Apr 2010 Version: WanT-2.3.0
-------------------------------------------------
Apr 11 2010 WanT manual updated. (AF)
Apr 10 2010 Test suite further cleaned. explicit check on ETSF-IO support
added. Bug fixed in overlaps and projections under the option
gamma_only. (AF)
Apr 09 2010 Cleanup of hamiltonian data in trnasport.
test12 updated, including references.
Bug fixed in configure when issued with --with-etsf-io flag.
Interface to abinit 6.0.3 checked. libtest updated. (AF)
Apr 08 2010 gamma_only option spreaded to plot.x .
Test03 and Test04 updated. Overall documentation updated.
Test13 finalized and added to repository. Test14 added. (AF)
Apr 07 2010 gamma_only option included in ccalbec. Test04 updated.
Parallelism over kpt included in plot.x . (AF)
Apr 06 2010 Configure wrapper updated. Eigenchannel writing fixed.
Bug fixed in the implementation of overlaps within gamma_only.
Test03 and Test04 updated. (AF)
Apr 02 2010 Bug fixed in the write_eigchn procedure (conductor).
Cleanup of the transport part. Test11 updated.
nproc > nkpts allowed. (AF)
18 Mar 2010 configure.ac updated using todays QE cvs version. Changes to
makefile system (in particular related to the build_date var).
~want/install dir added. (AF)
16 Mar 2010 Portability on Sun f95 compiler added. (AF)
15 Mar 2010 iotk moved to extlibs. A number of related minor changes done.
Version updated to 2.3.0 .(AF)
19 Jan 2010 erorr given when trying to use smearing and correlation
self-energies. The condition can be made looser (just avoid
non-hermitean self-energies), or the general case can be
implemented. (AF)
Bug fixed in embed when using dynamical self-energies to build
the lead self-energies. The same problem is still present in
the transport part. (AF)
18 Jan 2010 Bug fixed in transport/kpoints.f90. It was affecting the
dumping of sgm lead data and embed. Pointed out by D. Prezzi. (AF)
22 Nov 2009 IOTK lib updated with today's CVS version.
extlibs directory added; blas and lapack moved there;
configure.ac updated using the one from espresso cvs;
other install falies updated; Makefile system changed in plugins. (AF)
10 Nov 2009 npkx parameter increased to 10000. Checks added.
fmt for kpt writing updated. (AF)
25 Oct 2009 Auxiliary data to plot the eigenchannel analysis are written on demand
by conductor.x. Some input vars added. (AF)
26 Aug 2009 Makefiles in plug-ins fixed for -z option in tar. (AF)
28 Jul 2009 Cleanup using gfortran debug options; couple of more serious
bugs (out-of-bound arrays) fixed. (AF)
17 Jun 2009 Read in of self-energy generalized to take into account different
dimensions of sgm wrt H or S. Bug fixed in operator_* system. (AF)
10 Jun 2009 Bug in embed/correlation.f90 find by Deborah Prezzi in the
allocation ob blc_EB. Fixed. Other bug fixed in correlation init. (AF)
09 Jun 2009 Bug fixed in conductor.x when writing lead sgm. Variables related
to 2D kpt and R grids modified in transport and embed. (AF)
08 Jun 2009 Bug fixed in embed.f90: dos was not recover of frequencies. (AF)
07 Jun 2009 Parallel read-in of selfenergies added to embed.x . (AF)
05 Jun 2009 Embedding code completed and partly tested. (AF)
04 Jun 2009 Embedding dir added; Changes spread all over accordingly. (AF)
24 May 2009 Write part of lead self-energy IO in transport completed. (AF)
12 May 2009 Begun the implementation of lead self-energy IO in transport. (AF)
01 May 2009 Bug fixed in *.space file (windows_write) in the case of
spin polarized systems. (AF)
28 Apr 2009 Routine read_upf_v2.f90 updated according to QEspresso cvs.
Bugs fixed in that routine to allow reading of 1/r potentials. (AF)
16 Apr 2009 Changes in test04 because the usage of dipole.x in QE
is changed. (AF)
13 Apr 2009 Orthogonalization of ovp added to cmplx_bands.f90 to
improve numerical accuracy. (AF)
08 Apr 2009 Updates in the script lib to run tests. (AF)
31 Mar 2009 Bug fixed in dealing with CRYSTAL06 datafiles: wan_eig are
no longer requested to be in .space file. (AF)
27 Mar 2009 Bug fixed in configure.ac. (AF)
16 Mar 2009 Bug fixed in compilation without __ETSF_IO support. (AF)
13 Mar 2009 Bug fixed in kpt generation algorithm when interpolating bands;
one point was missing. Bug fixed in io_open_dftdata routine
when using the crystal interface. (AF)
21 Feb 2009 Bug fixed in the documentation of kpoints.f90 (courtesy of
Y.P.Wang). (AF)
18 Feb 2009 kpt sorting (and symmetrization) implemented in blc2wan.f90 .
AF and Tonatiuh Rangel
17 Feb 2009 Bugs fixed in conductor.f90: dos was not computed correctly;
conductance array was going out-of-bounds. Bug fixed when
reading efermi from input file. Bug fixed when trying to
get the .ham fmt in the case of wannier90 files (failure of
iotk getting tags). (AF)
wfk2etsf.x utility (abinit binary to etsf converter) added to
WanT. (Tonatiuh Rangel)
13 Feb 2009 Bug in autoconf found. output of ETSF_IO_LINE in configure.msg
removed to workaround the bug. Support of Wannier90 datafiles
added, courtesy of Tonatiuh Rangel; related tests added in
test11. (AF)
Bug fixed in atomic.f90. (Tonatiuh Rangel)
12 Feb 2009 wannier90 fmt supported in transport; etsf_error handler
added (according to a former implementation of Conor Hogan). (AF)
10 Feb 2009 Input files for abinit calculations made more standard,
thanks to Tonatiuh Rangel. Test03 improved and references
updated. Stdout made more clear when selecting DFT datafiles.
ETSF_IO updated to version v1.0.2 . Variable efermi added. (AF)
06 Feb 2009 Makefile system in plugins cleaned up. Bug fixed in mp.f90:
mpi extention removed. (AF)
05 Feb 2009 Cleanup in plot.f90 . (AF)
04 Feb 2009 Test06 updated including the calculation of gold chain using
Abinit. (AF)
03 Feb 2009 Bug fixed in the documentation (definition of froz_min);
Courtesy of Regina Lelis de Sousa. Implementation of
eigenchannles added in conductor.x: only eigenvalues are
computed. Extrapolation procedure added to blc2wan (problem
issued by Leonardo Matheus Marion Jorge). (AF)
31 Jan 2009 Bug fixed in etsf_io interface. Clenaup of unused variables
all around. Interface to ETSF_IO working. Examples of Abinit
usage added to test01, test03. (AF)
30 Jan 2009 Interface to etsf_io (eg Abinit) working upto read-in of
wfc and wfc grids. makedeps.sh updated to avoid error
messages generated by special modules like etsf_io etc. (AF)
28 Jan 2009 Plugins are almost properly compiling. Configuration machinery
updated. Further changes to plugins Makefile system.
Inclusion of ETSF_IO lib started. (AF)
27 Jan 2009 plugins tree added to want distribution: useful to treat
external libs and interfaces to Abinit, etc. (AF)
14 Jan 2009 debug_level variable added to WanT PPs. Documentation for
midpoint program added. (AF)
05 Jan 2009 References in test03 updated. Io_name routine generalize to
deal also with transport files. (AF)
04 Jan 2009 Bug fixed in bcast of rovp in hamiltonian_read; it
was shown only by blc2wan.x (AF)
01 Jan 2009 Happy new year. (AF)
28 Dec 2008 cmplx_bands.f90 and dos.f90 parallelized over energies
and kpts respectively. (AF)
27 Dec 2008 bands.f90 program made parallel over kpts.
Test script-system updated to take into account parallelism
(which can be manually switched off). AF
25 Dec 2008 Bug fixed in ~want/libs (zmat_hdotp). Merry Christmas.
iwin_min, iwin_max, ifroz_min, ifroz_max variables added. (AF)
16 Dec 2008 Important changes in the transport code: reorganization of
data storage aimed to include correlation sgm's more easily. (AF)
05 Dec 2008 Bug fixed in current.f90 (call to input_from_file), courtesy of
Miroslava Dieskova. QExml lib debugged ad upgraded. Quality
of test03 improved. Documentation updated according to bugs
reported by Caterina Cocchi et al. (AF)
21 Nov 2008 Bug in the disentanglement restart procedure fixed.
Parallelism improved using MPI_allgatherv in disentangle. (AF)
20 Nov 2008 Bug fixed in util.f90. (AF)
19 Nov 2008 Most of the matrices in workspace_wan.f90 are now allocated
in packed form to optimize memory usage. Util.f90 routines
updated accordingly. (AF)
18 Nov 2008 Further improvements in parallelism. Menagement of memory in
subspace module improved. (AF)
14 Nov 2008 Timing of parallel routines improved. (AF)
07 Nov 2008 Timing module updated to average over pools for well-defined
clocks. Overlap_module updated to allow restart with a
different number of bands in overlap_read. (AF)
06 Nov 2008 Overlaps and projections are written on a single file also
in parallel runs. Bug fixed in restarting (eamp alloc). (AF)
05 Nov 2008 Calls to mp_sum bufferized over kpts. Bug fixed in parallel
restarting (subspace_init). (AF)
25 Oct 2008 Inclusion of correlation in transport updated. Test08
modified to check correlation effects and shifts in
transport. (AF)
24 Oct 2008 Bug fixed (transport calcs) in setting default for overlaps.
Bug fix and output updates in memusage.f90. Updates in the
management of correlation in transport. (AF)
22 Oct 2008 Little bug fixed in run_AlH.sh and docs/TODO file updated. (AF)
20 Oct 2008 Full implementation of wfc and beta proj buffering is now
properly working and carefully tested. Documentation
updated. (AF)
17 Oct 2008 simple workaround in read_matrix added. (AF)
14 Oct 2008 configure.ac updated from espresso distribution (today's
CVS). (AF)
10 Oct 2008 Improvement of memory requirements by means of wfc buffering.
nwfcx variable added. (AF)
04 Sep 2008 Internal copies of blas and lapack updated, according to the
current needs of WanT. (AF)
03 Sep 2008 Further development of the parallel implementation of
disentangle.x and wannier.x . (AF)
01 Sep 2008 Memory usage analysis added to all data modules. Workspace
module for wannier localization added. (AF)
31 Aug 2008 The currently implemented parallelism is not highly
performing. Further changes are going to be introduced. (AF)
08 Aug 2008 parallelism over kpts is partly included. Important changes
all around, especially related to I/O. Disentangle.x and
wannier.x are working in parallel mode. (AF)
07 Jul 2008 blc2wan.f90 updated according to the new postproc_init driver.
want_interfaces.f90 changed to solve a recursive module
dependence. (AF)
06 Jul 2008 documentation updated. Bug fixed in cmplx_bands.x when using
ircut plus and external self-energy. (AF)
05 Jul 2008 further improvements in the post-procs, documentation updated.
blc2wan.f90 updated according to the postproc_init routine. (AF)
04 Jul 2008 important changes in the algorithm to ini bshells: a case not
working was found, the algorithm has now been generalized.
Changes in the output fmt of hamiltonian_calc ad blc2wan. (AF)
02 Jul 2008 bug reported for test08 (nscf_AlH.in used scf flag): fixed.
(AF & AC)
01 Jul 2008 write_decay.f90 added to blc2wan.x and wannier.x .
use_nn(1:3) input vars removed from bands.x and changed to
ircut(1:3). verbosity var added to blc2wan namelist. (AF)
26 Jun 2008 the calculation of complex band structure has been implemented
in cmplx_bands.f90 and works. Some related changes done. (AF)
25 Jun 2008 bug reported when cutting off the lowest valence states
in disentangle.x (Arrigo): fixed. (AC & AF)
24 Jun 2008 dos.x upgraded and cleaned up as bands.x. Now it deals with
overlaps. Also the contraint of avoiding the usage of
nearest-neigh when having a sgm has been relaxed. (AF)
23 Jun 2008 interface to CRYTSAL06 completed for the DFT data. bands.x
upgraded to support such interface. bands.x cleaned up,
correlation_module added. (AF)
14 Jun 2008 interface to CRYSTAL06 (made using crystal_io) added to
lattice and ions. (AF)
13 Jun 2008 crystal_to_internal.f90 generalized to write also the
.space file. postproc_init.f90 added to rationalize the
management of WanT data in postprocessing. Full
interfacement of CRYSTAL to WanT postproc started. (AF)
10 Jun 2008 bug fixed when reading US pseudopot. not in UPF format.
The global management of PP has been updated according to
espresso-4.0: major changes occured. Updates in the
scripts to manage the test suite. (AF)
17 Apr 2008 iotk lib updated to v1.2.0 (fro the head of toady's CVS).
qexml.f90 further updated to include the very last changes to
qexml fmt before the release of espresso-4.0 . (AF)
16 Apr 2008 qexml.f90 further updated: qexml_init now supports datafile
parsing to get the working directory. (AF)
10 Apr 2008 qexml.f90 updated according to the changes done in espresso-qexml;
versions of the qexml lib interfacing to espresso before 3.2.0
removed from cvs. Further implementation in crystal_io.f90 . (AF)
06 Mar 2008 Interface with CRYSTAL went ahead; we added a general purpose
library (crystal_io.f90) to read a xml-formatted datafile written
by CRYSTAL06. Changes in the format still around. (AF)
28 Feb 2008 Further implementation in crystal_to_internal.f90 .
Debug_level utilities added to transport part. (AF)
27 Feb 2008 Interface to CRYSTAL06 started: datafile.f90, crystal_to_internal.f90
added to transport/ dir. Autocheck of file fmt added in conductor.f90. (AF)
07 Aug 2007 Bug fix in iotk_magic (ierrl not initialized). Smooth FFT mesh read when
possible and used in plot.f90 when uspp_augmentation is not required;
changes in the output fmt of PW's and grids performed. Test03 slightly
changed; references updated. (AF)
06 Aug 2007 Error for missign DFT dataset made clearer. io_init modified in order to
allow for initialization of DFT data without taking care of wfcs: midpoint.f90
updated coherently. (AF)
25 Jul 2007 Implementation of symmetries started: symmetrize_kgrid routine added. (AF)
24 Jul 2007 Version number changed to "2.2.0-dev"; fmts in startup routine modified.
Tag "WanT-2_2-alpha1" added. Memory doubling for overlap integrals removed.
Cleanup of best_localization_stuff. (AF)
23 Jul 2007 b-vector symmetrization completed. Memory usage due to excess b-vecotrs
not yet eliminated. Qexml lib updated to account for a fmt change
introduced by espresso-3.2cvs . Merging of want-2.1 fixes into the main
development trunk. (AF)
16 Jul 2007 Preprocessor bug of NEC SX6 fixed; WORKSROUND7 added to iotk lib,
thanks to Guido Roma and Paolo Giannozzi. Few changes to qexml.f90 due to
Paolo Giannozzi. (AF)
12 Jul 2007 Test references updated. Further symmetrization related to
b-vectors started. (AF)
-------------------------------------------------
Date: 12 Jul 2007 Version: WanT-2.1.0
-------------------------------------------------
12 Jul 2007 Bug fixed in configure: when not searching for parallel environment,
mkl libs were not properly searched. (AF)
10 Jul 2007 Negative b-weights are allowed in bshells_init. (AF)
09 Jul 2007 Workaround to compile on old SGI machines implemented. (AF)
03 Jul 2007 The use of shared libs is the default during configuration. (AF)
23 Jun 2007 Documentation for current.x added (suggested by Matias Nunez);
few typos fixed. Example of the usage of current.x added to test11.
test11 refs updated. (AF)
15 Jun 2007 Test references updated for test02, test08, and test10.
Other minor changes in the test suite. (AF)
13 Jun 2007 Updates in the documentation (CREDITS file added) and in the manual. (AF)
12 Jun 2007 test01 changed: only WFs for valence bands are computed to simplify
the example. (AF)
08 Jun 2007 Graphene example updated (test03); Graphite exmple added to test12 to
show another example fo transport calculation usng parallel kpts. (AF)
07 Jun 2007 USPP augmentation added to plot.f90 and tested: since it is time-consuming
we also added an input variable to switchin in off (uspp_augmentation). (AF)
06 Jun 2007 qexml lib almost complete: read/write of rho and write of wfc added. (AF)
21 May 2007 Cobalt example removed from test02; bands input changed (explicit output file
provided); references updated with bands*.dat files. Updates in dos.f90;
self-energy (static case) added to bands; hermitean symmetrizator added to
util.f90; test08 updated. (AF)
20 May 2007 write_header.f90 routine added to libs/; fmt changes around; (AF)
18 May 2007 HAVE_MALLOC macro added to the search done by configure. Related changes
done (gcube2plt.c): this is useful to compile where malloc.h is included
in stdlib.h or in anyother header. Bug fixed in dos.x when dealing with
staic self-energies. (AF)
30 Apr 2007 configure script updated from the one of espresso (cvs version): mac and
nec should be supported. (AF)
18 Apr 2007 Bug fixed in transport with parallel kpts: meshes with odd number of
points did not repsect the required shift. Bug signalled by
Matias Nunez and Vincent Meunier. (AF)
08 Apr 2007 Txt output of conductor.x improved. (AF)
30 Mar 2007 Calculation of the current added to transport. (BB)
29 Mar 2007 Bug fixed when giving nk(:) to conductor from input. Courtesy of
Matias Nunez. (AF)
28 Mar 2007 Calls to flush_unit added in wfc_manager, summary and improved in
disentangle. (AF)
25 Mar 2007 Defaults to nprint and nsave stuff incremented. collect_wf.f90 routine
and collect procedure fixed. Bug in conditioned minimization fixed:
there were problems when one or more centers were jumping out of the
reference cell: the issue was first raised by Laura Zoppi. (AF)
24 Mar 2007 Kpt symmetrization added to transport (Time-reversal symmetry implemented
at the moment). Vars "USE_SYMM" and "S(3)" added to transport input.
Default to use_symm set to temporarily to .FALSE. (AF)
Memory issue in transport fixed. (BB)
23 Mar 2007 f_defs.h (definitions for fortran files) generated by configure
following "the octopus way" (suggested by C.A. Rozzi).
Other changes to configure.ac to fix a -I issue related to IFLAGS.
TIme reversal symmetry implemented in transport calculation. (AF)
16 Mar 2007 rcut variable added to midpoint.f90 to define an upper bound for
bond lengths. (AF)
14 Mar 2007 Parsing of output files implemented (parser_output.awk added);
check.sh script strongly updated to allow for automatic test check. (AF)
12 Mar 2007 Auxiliary allowed value for spin_component "dw" added. Input var
spin_component deleted from plot namelist since already overwritten
by the value read from .space file. Documentation updated.
Interface to DFT data related to spin simplified (windows_setspin routine
added).
WARNING: important BUG fix
when doing spin polarized calculation, QEXPT lib was buggy and used to
read spin up wfc when spin down states were required (spin up were right anyway).
QEXML lib is right (sort of) anyway. (AF)
11 Mar 2007 Documentation about blc2wan.f90, dos.f90, conductor.f90 updated. (AF)
09 Mar 2007 Self-energy stuff added in dos.f90 (some special cases not yet implemented);
operator_moduel added to wannier/ ; general driver for matrix inversion
added to util.f90; lapack_all.f90 and lapack_atlas.f90 libs updated.
When reading dynamical self-energies, dos.x and conductor.x overwirte
the input energy grids with those from file. (AF)
08 Mar 2007 Further updates in blc2wan.f90; input summary added, output results checked.
Routine compute_kham.f90 added to wannier/ , dos.f90 updated to read and
manage a generic self-energy from input. Test06 slightly changed,
references updated. (AF)
07 Mar 2007 Updates in blc2wan.f90; output format changed in summary.f90;
test08 updated and example of use of blc2wan.x added. (AF)
02 Mar 2007 log_push and log_pop added in all the routines of transport/. (BB)
27 Feb 2007 Parallelization of conductor implemented, divide_et_impera.f90 added. (AF)
26 Feb 2007 Long standing bug in the midpoint.f90 algorithm fixed. (AF)
20 Feb 2007 Normalization of WFs from plot.f90 further tested. nr1, nr2, nr3 vars
added to plot namelist to interpolate by FFT on finer real space meshes.
Documentation updated: README.input file split code by code, description
of input files deleted from the pdf manual for ease of maintainance. (AF)
09 Feb 2007 Normalization of WFs written by plot.f90 fixed. (AF)
01 Feb 2007 Cleanup in utility/sumpdos.f90 . (AF)
16 Jan 2007 configure_iotk* and iotk_config.h.in updated. make.depend files added to
repository: dependencies are no longer autobuilt during configuration.
configure updated in calling configure_iotk. (AF)
29 Dec 2006 flush_unit calls added to disentangle.x, wannier.x, conductor.x . (AF)
05 Dec 2006 check on the 1D fft grid added in transport (ESSL were complainig);
fft_scalar.f90 module updated to account for 1D stuff; workaround
for xlf bug (namelist reading, see KnownBugs) added to test06 input files. (AF)
02 Dec 2006 postfix var added to transport namelist. prefix, postfix, workdir vars
added to input files for transport calculations in tests. run*.sh
scripts updated coherently. sumpdos.f90 tool added to utility/ . (AF)
30 Nov 2006 write_kdata variable added to INPUT_CONDUCTOR namelist: if set to
.TRUE., kpoint-resolved dos and transmittance are written
on output data files. (BB)
BUILT_DATE is added to configure.ac and set in configure.h . (AF)
28 Nov 2006 Trial centers weight of the conditioned minimization added in
summary.f90; prefix and work_dir added to INPUT_CONDUCTOR namelist. (BB)
24 Nov 2006 Check on the kpoints number used in the interpolation in transport
calculations changed: it is possible to use fewer kpoints than those
in the DFT calculation; call to iotk added to read_matrix.f90 in
transport: possibility of extracting the hamiltonian elements from a file
different from those in the input namelist. (BB)
19 Nov 2006 Slight fix in qexml_read_occ routine (qexml.f90). (AF)
17 Nov 2006 test10 made less computationally expensive.
indexx.f90 removed since no longer used. (AF)
11 Nov 2006 configure fixed; internal lapack and atlas libs updated according to
the philosophy of quantum-espresso. Few changes in blc2wan.f90 . (AF)
03 Nov 2006 configure script for iotk included in the main configure stuff. (AF)
02 Nov 2006 Test script updated according to libtest.sh ; test05 littly changed. (AF)
Test12 modified: Si bulk in orthorombic instead of hexagonal cell; (BB)
configure syncronized to Quantum-ESPRESSO CVS: changes to include/
libs/ conf/ . (AF)
21 Oct 2006 References in test01 updated. bug fixed in the polarization routine.
calculation of dipole moment using DFT chagre density added in test04. (AF)
20 Oct 2006 Bug fixed in get_monkpack.f90 : NaN was given when treating shifted
grids. Buf fixed also in the output fmt of summary.f90 . (AF & BB)
19 Oct 2006 Bug fixed in summary.f90: ions positions were badly written in crystal
coords (when required with verbosity = 'high'). (AF)
17 Oct 2006 Script and references in test01 re-updated. (AF)
14 Oct 2006 Test references updated (except test05). (AF)
12 Oct 2006 log stuff added in wannier/ src; qexml is working with the new changes
of the 1.2.0 version; more sophisticated check on fmt is done in
io_init; summary fmt updated; bug fixed in libtest.sh; (AF)
09 Oct 2006 ctools dir added; memstat.c routine taken from Q-Espresso;
log_module.f90 added to libs. (AF)
03 Oct 2006 I/O of symmetry data implemented. Bug fixed and performance issues
tackled in qexpt.f90. qexml.f90 further implemented, according to
v1.2.0 . (AF)
29 Sep 2006 Bug fixed in qexpt and qexml libs when reading wfc with ibnds /= 1 .
Reported by Matias Nunez. (AF)
25 Sep 2006 work_dir manage fixed in bands.x and dos.x . (AF)
22 Sep 2006 Script lib for running test added to HOME/script dir; test06 partly
updated. (AF)
17 Sep 2006 Bug fixed in the energy window summary (win_min wasn't dispalyed
correctly). (AF)
12 Sep 2006 use_nn variable added to bands.f90 ; few changes also in dos.f90. (AF)
06 Sep 2006 bug fixed in modpoint.f90 ; iutility/Makefile coherently updated.
other bugs fixed in calls to the warning routine.
IO routines for NQ ETSF NetCDF fmt (courtesy of V. Olevano, M. Verstraete)
added to libs. (AF)
02 Sep 2006 configure wrapper updated. (AF)
26 Aug 2006 WF projected DOS calculation added in dos.x . (AF)
25 Aug 2006 "formatted" attribute no longer specified in iotk file_open (transport)
and in iotk writing of ovp. (AF)
09 Aug 2006 Bug fix in utility/Makefile: LDFLAGS and CFLAGS added during loading.
Adviced by Matias Nunez. (AF)
04 Aug 2006 Makefile in libs bug-fixed (wrong compilation of dlamch.f90 under certain
circumstances). Courtesy of Matias Nunes. (AF)
22 Jul 2006 Symmetry module added to wannier/ ; qexpt.f90 updated including also
the missing qexpt_read_symmetry routine. (AF)
18 Jul 2006 Output fmt in transport changed; ierr is given back in transfer.f90; warnings
and errors better treated in trasport; warning.f90 interface slightly changed; (AF)
14 Jul 2006 wS-H instead of H-wS used through the transport code; shutdown added in
conductor.f90; cleanup of auxiliary variables in tranport; default for
niterx lowered to 20 (instead of 200); documentation updated;
define_lead.f90 routine added (to make the smearing technique
fully consistent). (AF)
13 Jul 2006 dos.f90 output changed; summary interface changed (and related upgrades
performed); input_from_file procedure adapted from espresso. (AF)
12 Jul 2006 "dos.dat" file produced by conductor.x renamed in "doscond.dat"; tests
changed accordingly. Documentation updated. (AF)
10 Jul 2006 configure.h fingerprints added to startup.f90; some bug fixed. (AF)
09 Jul 2006 configure.h (generated during configuration) added; (AF)
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07 Jul 2006 qexml.f90 changed: bug fixed; WanT is compatible with espresso-3.1.1 qexml;
shutdown routine added (MPI init & finalize are now used);
want_dftread added, want_init changed, input_manager extracted from input module.
programs accordingly changed; want_interfaces.f90 added. (AF)
05 Jul 2006 bug fixed in polarization.f90 (BB)
04 Jul 2006 dos calculation added to test02 (copper examples). (AF)
01 Jul 2006 IO revision completed; the is interfaced to the espresso internal iotk fmt,
qexml, both for v3.1 and v3.1.1 (patched). (AF)
15 Jun 2006 IO improvement further implemented. (AF)
10 Jun 2006 Libs qexml.f90 and qexpt.f90 added to libs: they manage the dftdata
reading from the different iotk fmts in espresso. Variables
dftdata_fmt and wantdata_fmt added to input_parameters.f90 ;
important revision of IO procedure started. (AF)
08 Jun 2006 spin_component var no longer in bands input. want_init updated;
dos.f90 postproc added to $HOME/wannier dir.
smearing.f90 added to wannier (basic smearing defs),
taken from transport/smearing.f90 (changed); monkpack.f90 routine added to
wannier, get_monkpack.f90 changed; test06 updated (dos calculation added);
documentation updated. Cleanup of unused variables performed. (AF)
06 Jun 2006 Smearing implementation completed in transport: conductor.f90,
transfer.f90, green.f90, gzero_maker.f90 accordingly changed;
smearing.f90 module added. (BB)
30 May 2006 wfc_info.f90: fmt strings newlined with &, to workaround a possible
ifort 9.0 bug. (AF)
21 May 2006 configure script in WanT home updated. (AF)
15 May 2006 Test03 updated: graphene case added (suggested by Pierre Darancet). (AF)
15 Apr 2006 Bug in old releases (around Sep 2005) of g95 found; fixed in current
compiler version. Cleanup in projection_frozen.f90;
comments added in omega.f90 .
Output FMT changes and updated in summary.f90 . (AF)
12 Apr 2006 Test05 slightly modified (nosym in nscf calcs); reference updated. (AF)
11 Apr 2006 IOTK updated to todays CVS version (few feat. added, particularly in the
iotk script; eg manual pages can be called by the script). (AF)
10 Apr 2006 Bug fixed in configure: dependencies were not computed.
Test time requirements have been soften. (AF)
08 Apr 2006 Architecture/Op.Sys updates in configure.h . Bug fixed in
kpoints.f90: the warning related to kpt weights was given unproperly.
Test suite updated (time needs contained);
cleanup by G95 debug options. (AF)
07 Apr 2006 Search for parallel environment switched off in configure.ac,
configure regenerated from autoconf. (AF)
06 Apr 2006 Smearing implementation upgraded; fancy bug fixed in transfer.f90 .
locate.f90 added to libs; gzero_maker.f90 added to transport; related
changes performed. (AF & BB)
05 Apr 2006 configure update from today's CVS version of Q-Espresso: related
changes done. Makefile system updated. Bug fixed in subroutine
localization_print (fmt problem). (AF)
04 Apr 2006 IOTK updated to v1.1.0development (courtesy of Giovanni Bussi).
iotk.x executable (txt/binary conversions within iotk)
added and compiled together with the library. (AF)
03 Apr 2006 __LINUX64 added (all the defs as for __LINUX) to iotk_config.h . (AF)
20 Mar 2006 defaults for io changed in order to reduce overhead (nsave_dis = 50;
nsave_wan = 200); (AF)
Smearing introduced in lead self-energy and conductor Green's function
calculation. (BB)
18 Mar 2006 plot.f90: xsf fmt widely checked. (AF)
17 Mar 2006 BZ for fcc crystals added to Test01/Reference (courtesy of
Andrea Benassi). (AF)
13 Mar 2006 midpoint.f90 added to utility dir. Full Makefile included in the
directory. Updates also in the upper layer makefiles and in the
makedeps.sh script. (AF)
10 Mar 2006 Test12 added to repository (bulk silicon in zincblende cell,
valence only). (BB)
27 Feb 2006 Fmt bug fixed in summary.f90 (total weight), courtesy of Laura Zoppi.
History trace is kept during minimization. cU_best and Omega_Tot_best
added to localization_module (experimental). "module" flag
allowed for datatype in plot input namelist as an alias to
"modulus". (AF)
24 Feb 2006 Test02 changed: nscf kpt meshes now are 6x6x6 instead of 4x4x4.
Test01 changed: the same as in test02, but also the plotted band
structures has been updated (courtesy of Andrea Benassi). (AF)
22 Feb 2006 Small updates in plot.f90: correct normalization of WFs imposed. (AF)
18 Feb 2006 Output fmt corrected in wannier.f90 . (AF)
13 Feb 2006 Output fmt changed in the polarization section. Debye conversion
factor added to constants. (AF)
01 Feb 2006 kgrid.f90 utility updated: kpts are shifted around the Gamma point. (AF)
31 Jan 2006 Bugs fixed in Test05. References updated in the test.
Output fmt changed in summary. Warning subroutine added. (AF)