Releases · yambo-code/yambo

17 Feb 00:19

sangallidavide

3.2.2

678098b

Yambo 3.2.2

Additions:

COHSEX support added to the GPL version
Wrapper module for BLAS subroutines => Many (not all) caxpy,cgemm, cdotc calls replaced
Added configure support for SUN compiler (-M instead of -I for module path; -I for INCLUDE file path) tested on x86_64.
"-g" option to p2y in order to force p2y to use ALL RL-vectors. This means that the default p2y
behaviour has been changed. From now on p2y will write only the wavefuntion RL-vectors unless the
"-g" option is used.
Added configure support for g95 under x86_64; for Open64 under x86_64.
MacOSX support in configure
Time-Dependent HF support added
Large transferred momenta (outside IBZ) now possible
Electronic DOS can now be calculated using ypp.

Bugs:

In k_lattice.F: fixed wrong definition of K-grid size in specific (and very few) cases
Fixed compilation and configure problems with pgf95
Wrong DB loading in BSE when using PPA screened interaction
CPP flags fixed
Wrong precompiler options used to link SCALAPACK not fixed.

Changes:

Routines involved in the evaluation of the electronic occupations renamed.
Fixed symmetries setup in interfaces
Diagonalization DB I/O added in K_diagonalization.F (it has been removed by mistake)
Global renaming: chosex -> cohsex
Definition and use of database fragments deeply restyled.
Gfortran support in configure
GLOBAL restyling of messaging and output file naming in O_driver and
K_solvers
VERBOSITY options changed. Use yambo -H to learn more.

Assets 2

17 Feb 00:14

sangallidavide

3.2.1

3da16dd

Yambo 3.2.1

Yambo GPL Release 3 version 3.2.1 (oldrev448)

------------------------------------------------------------------------
Additions:
 -  XC functional now recognized by p2y.
 -  Added self-detection of lattice  geometry (devel)
- Support for Intel Fortrant v. 11
- Q databases I/O to apply previously calculated
  Q corrections on-fly
- During I/O databases are searched in all user provide
  paths (-I and -O options).
-  check in p2y of non symmorphic symmetries
- Acknowledge message at the end of each run
- A2Y support for Abinit 5.7.3
- Added warning in case optical oscillators are loaded
  to perform an optical calculation without including
  non-local pseudo commutator
- In configure added : --enable-msgs-comps to exapand the compilation messages
                       --enable-options-check to allow the check of the options
                                              passed to driver.c
   By using --disable-options-check it is possible to solve the
   annoying problem caused by some mpirun scripts (-p option)
- Added DOUBLE PRECISION slatec sources
- O_eels.F and check_periodic_directions.F. Used to allow the user
  to specify non periodic directions. In case those are given
  the polarizability is calculated by using KK transformations
  even in the TDA.
-  Added Time-Rev check using WFs to all  branches.
- Added check for dlaran when using external lapack lib.
  In case dlaran is missing an additional lib (lib/local)
  is compiled and linked.
- Added check for C/Fortran precompiler in configure.
- Changed -with--netcdf with --with-netcdf-include AND
  --with-netcdf-lib. Both must be passed to configure to
  activate NETCDF support.
- Added V_testing verbosity level.
- X_os.F restiled to be processed by yamboo.pl.
- Verbosity to ypp.

Changes:
 -  fermi_level.F and k_lattice.F definitively replaced
   with the devel versions.
-  Ifort optimization option "-ip" added
- Overall syncronization of trunk with  and +SIN branches
- Removed different make clean*. Now only available "make clean"
  and "make clean_all". In the first case the configuration files
  are not removed and the code can be compiled without running
  configure again.
- slatec routines used for polynomial fit replaced with
  single/double versions.
- Input file name set to "(none)" when the file is not found/written
- Added set_real_printed_length rotuine in STDERR module in order
  to tune on-fly the format of the output/report file for reals
- el_density.F moved in mod_electrons.F
- exc_properties renamed in excitons_driver.F
- Fixed use of "implicit none" in many modules
- plot_driver renamed in electrons_driver.F
- To avoid long preprocessor commands in driver.c, introduced two
  new global variables (_YAMBO_MAIN _Y_MAIN)
- Deep restyling of ypp command-line options.
- "-xT" Intel compiler option replaced with "-xW"
- removed V_debug intger from mod_itm
- removed old interfaces/int_modules/mod_interfaces.F file

Bugs:
 -  Double precision build fixed.
- Fixed wrong input file variables when using "-g n -p p"
  command line options.
- Fixed minor bug in X_O_transverse
-  Added  in the devel/04_03_2009 a new test version of fermi_level.F
        in response to the problem posted in the forum:
        http://www.yambo-code.org/forum/viewtopic.php?f=12&t=18
- Bug in K_driver.F. Fixed thanks to John awson
- Fix BU in ioKB_. Wrong VARIABE_NAME.
- In ypp (Claudio)
- C test failed when using IBM "XF" based compilers
- Wrong linking of BAS/AACK
- In ct_etime.c wrong declaration of tt variable in double
  precision builds.
- qp_ctl: wrong transfer of gap correction obtained after a fit
- mod_IO: use of optional "subfolder" even if not passed
- ypp_i : wrong use of ioWF (not declared as part if wave_func module)
- Wrong dimension of c1vars in mod_itm was causing weird
  behaviour when compiled using pgf90
- Wrong use of integers in mod function in K_filling.F/K.F
- Wrong transferred momentum vector written to output files
- Unrecognized atomic elements (to fix) changed with '--'
  in setup.F
- Bug fix in self-evaluation of the X energy range

Assets 2