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sbraccia 32728ba4a5 Fixed some bugs in finite-temperature meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3112 c92efa57-630b-4861-b058-cf58834340f0
 		2006-05-10 18:17:56 +00:00
..
Makefile Old file format and related files deleted, makefiles updated accordingly 2006-03-23 11:00:52 +00:00
atom.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
autopilot.f90 Bug fix: electron_damping read but not used (courtesy of G. Cantele) 2006-05-05 09:39:55 +00:00
basic_algebra_routines.f90 Cleanup. C.S. 2005-12-21 20:24:16 +00:00
berry_phase.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
bfgs_module.f90 Bug fix in the BFGS algorithm: the code doesn't loop indefinitely anymore when 2006-03-10 22:35:47 +00:00
cell_base.f90 - bug fix, fpmd wasn't able to manage pseudo with radial grid 2006-04-09 23:38:56 +00:00
check_stop.f90 Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised. 2005-12-17 17:40:37 +00:00
clocks.f90 - bux fix in CP, in some particular cases the code was hanging when 2006-03-29 14:39:06 +00:00
constants.f90 some small additions to pw2wannier90. 2006-04-11 15:38:24 +00:00
constraints_module.f90 Fixed some bugs in finite-temperature meta-dynamics. C.S. 2006-05-10 18:17:56 +00:00
control_flags.f90 Fixed a bug in the definition of the diagonalization thresholds for empty 2006-04-24 17:32:08 +00:00
descriptors.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
electrons_base.f90 - RRKJ PP in old format: flagging wavefunctions with zero occupancies 2006-04-07 10:39:39 +00:00
energies.f90 - some updates about SIC for fpmd calculations 2005-12-06 14:55:23 +00:00
fft_base.f90 - more BGL porting 2006-04-13 21:38:16 +00:00
fft_scalar.f90 __AIX (IBM machines with essl) split into __AIX and __ESSL 2006-03-16 18:04:33 +00:00
fft_types.f90 - changes needed for blue gene porting 2006-03-05 23:02:36 +00:00
functionals.f90 B3LYP -> B3LP otherwise dft parsing find a conflict with LYP . 2005-12-20 11:38:19 +00:00
griddim.f90 - important bug fix, core correction in CP was not properly set, 2006-04-02 21:29:28 +00:00
input_parameters.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
io_files.f90 pw2wannier90 changed so as to conform to new definition of wannier.nnkp file. 2006-03-22 17:13:21 +00:00
io_global.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
ions_base.f90 - static array substituted with dynamic array, to reduce 2006-03-23 18:00:12 +00:00
ions_nose.f90 - static array substituted with dynamic array, to reduce 2006-03-23 18:00:12 +00:00
kind.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
metadyn_base.f90 Added a specific card to set the collective variables used in meta-dynamics. 2006-05-01 01:07:57 +00:00
metadyn_io.f90 Added a specific card to set the collective variables used in meta-dynamics. 2006-05-01 01:07:57 +00:00
metadyn_vars.f90 Added a specific card to set the collective variables used in meta-dynamics. 2006-05-01 01:07:57 +00:00
mp.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
mp_global.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
mp_wave.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
parallel_include.f90 - fix for serial compilation (MPI_COMM_WORLD not known) 2006-02-03 09:28:55 +00:00
parallel_types.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
parameters.f90 Read lloc as well with UPF 2006-04-27 15:10:17 +00:00
parser.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
path_base.f90 Minor modifications of the output format. C.S. 2006-05-04 14:37:45 +00:00
path_formats.f90 NEB clean-up; fixed some bugs in the CP implementation. C.S. 2005-09-11 00:50:13 +00:00
path_io_routines.f90 Minor modifications of the output format. C.S. 2006-05-04 14:37:45 +00:00
path_opt_routines.f90 neb&string: fixed a bug in the broyden algorithm (only for string). 2006-04-24 13:01:38 +00:00
path_reparametrisation.f90 neb&string: fixed a bug in the broyden algorithm (only for string). 2006-04-24 13:01:38 +00:00
path_variables.f90 Cleanup of NEB code. Climbing image implemented also for the string method. 2006-04-21 03:44:20 +00:00
printout_base.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
pseudo_types.f90 oops, lloc is NOT written into UPF pseudopotentials... 2006-04-27 16:19:24 +00:00
pseudodata.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ptoolkit.f90 Previous fix (reference to nonexistent matrix element) extended to other calls. 2006-05-02 18:43:13 +00:00
random_numbers.f90 - module random_numbers moved from flib to Modules to avoid 2006-02-04 14:06:28 +00:00
read_cards.f90 Fixed some bugs in finite-temperature meta-dynamics. C.S. 2006-05-10 18:17:56 +00:00
read_namelists.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
read_upf.f90 oops, lloc is NOT written into UPF pseudopotentials... 2006-04-27 16:19:24 +00:00
read_uspp.f90 Only meta_ionode writes on stdout. C.S. 2006-04-24 14:44:58 +00:00
recvec.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
shmem_include.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic.f90 - static array substituted with dynamic array, to reduce 2006-03-23 18:00:12 +00:00
smallbox.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
splinelib.f90 Cleanup of NEB code. Climbing image implemented also for the string method. 2006-04-21 03:44:20 +00:00
stick_base.f90 - init_pool moved to mp_global (it is now used by CP too) 2006-03-26 17:14:44 +00:00
task_groups.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
timestep.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
uspp.f90 - memory usage of arrays qradb, dqrad reduced whenever the maximum number 2006-03-06 10:39:38 +00:00
version.f90 - Version number updated to 3.1 2006-01-26 16:42:14 +00:00
wannier.f90 small changes to pw -> wannier90 2006-04-26 07:38:22 +00:00
wave_base.f90 - more BGL porting 2006-04-13 21:38:16 +00:00
wavefunctions.f90 Just changed 2005-09-02 16:37:46 +00:00
xml_io_base.f90 Fixed few additional bugs in the new charge-density routines. C.S. 2006-05-04 03:11:57 +00:00