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cavazzon ec0c29bc12 - ntypx has recently been set to 4, but this is too low for 
many CP projects, that uses upt to 6-8 species (bio-stuff),
  now ntypx is set again to the value 10


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3320 c92efa57-630b-4861-b058-cf58834340f0
 		2006-08-10 08:41:07 +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 Added a new thermostat type (nhptyp=3) with a control array 'nhgrp', 2006-06-29 22:43:58 +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 Fixed a problem with BFGS+GDIIS: it was not preserving the symmetry of the 2006-08-09 00:40:34 +00:00
cell_base.f90 Minor cleanup of unused variables and of constants 2006-06-23 13:46:13 +00:00
check_stop.f90 prefix.EXIT was broken by the last update (QE-3.1.1 does not work). 2006-07-10 20:15:57 +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 Minor cleanup of unused variables and of constants 2006-06-23 13:46:13 +00:00
constraints_module.f90 Added a new constraint type (bennett projection). Code provided by Guido Roma. 2006-06-22 13:15:32 +00:00
control_flags.f90 Added a logical flag (remove_rigid_rot) used to remove the total torque acting 2006-06-15 14:27:14 +00:00
descriptors.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
electrons_base.f90 Minor cleanup of unused variables and of constants 2006-06-23 13:46:13 +00:00
energies.f90 - cleanups 2006-07-27 13:01:59 +00:00
fft_base.f90 - more BGL porting 2006-04-13 21:38:16 +00:00
fft_scalar.f90 There is some evidence that sunperf fft's work 2006-08-08 21:49:26 +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 Added a new thermostat type (nhptyp=3) with a control array 'nhgrp', 2006-06-29 22:43:58 +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 Some cleanup of unit conversion variables (more to come): 2006-06-16 10:10:53 +00:00
ions_nose.f90 Added a new thermostat type (nhptyp=3) with a control array 'nhgrp', 2006-06-29 22:43:58 +00:00
kind.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
metadyn_base.f90 Cleanup of unused variables. C.S. 2006-06-22 13:21:17 +00:00
metadyn_io.f90 Cleanup of unused variables. C.S. 2006-06-22 13:21:17 +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 - ntypx has recently been set to 4, but this is too low for 2006-08-10 08:41:07 +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 Cleanup of unused variables. C.S. 2006-06-22 13:21:17 +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 Some cleanup of unit conversion variables (more to come): 2006-06-16 10:10:53 +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 Removed unused variable. C.S. 2006-05-28 13:02:51 +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 Small bug fix. 2006-07-03 10:06:14 +00:00
read_cards.f90 Added a new constraint type (bennett projection). Code provided by Guido Roma. 2006-06-22 13:15:32 +00:00
read_namelists.f90 - outdir is set by default to the value of the $ESPRESSO_TMPDIR 2006-08-08 18:05:16 +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 Workaround for Pathscale compiler bug (by Paolo Cazzato) 2006-07-27 13:11:51 +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 - since there are two definitions of Ry, they should at least be the same !!! 2006-06-16 07:57:19 +00:00
wannier.f90 small changes to pw -> wannier90 2006-04-26 07:38:22 +00:00
wave_base.f90 - removed the spin dimension from wave function in fpmd routines. 2006-07-17 09:15:34 +00:00
wavefunctions.f90 - removed the spin dimension from wave function in fpmd routines. 2006-07-17 09:15:34 +00:00
xml_io_base.f90 Fixed restarting from 'local' scratch directories, i.e. not visible to all 2006-07-26 13:00:30 +00:00