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kkudin 8b44e68c26 Added an option to the CP output routine to print out various files with 
atomic labels and also to print out *.pos file as XYZ
 The option is off by default, but can be enabled with nice_output_files=.true.
in print_out.f90 source.

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2919 c92efa57-630b-4861-b058-cf58834340f0
 		2006-03-16 03:41:21 +00:00
..
Makefile More USPP cleanup (or maybe mess-up) and memory reduction 2006-03-07 13:26:52 +00:00
atom.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
autopilot.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
basic_algebra_routines.f90 Cleanup. C.S. 2005-12-21 20:24:16 +00:00
berry_phase.f90 - module random_numbers moved from flib to Modules to avoid 2006-02-04 14:06:28 +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 UMA => AMU everywhere . For people not speaking latin-derived languages 2005-10-25 13:08:29 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
constants.f90 Adding conversion for dipole moment from AU to Debye. [silviu] 2005-11-20 21:17:49 +00:00
constraints_module.f90 Fixed some bugs affecting meta-dynamics. 2006-02-03 04:12:18 +00:00
control_flags.f90 Added the possibility of performing over-damped Langevin dynamics (PW only). 2006-03-10 22:31:18 +00:00
descriptors.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
electrons_base.f90 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 2006-02-16 22:39:29 +00:00
energies.f90 - some updates about SIC for fpmd calculations 2005-12-06 14:55:23 +00:00
fft_base.f90 - changes needed for blue gene porting 2006-03-05 23:02:36 +00:00
fft_scalar.f90 Changes for Nec-SX6 2006-03-09 13:20:32 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
input_parameters.f90 Cleanup of NEB related stuff: unused variables and algorithms have been 2006-03-01 19:57:03 +00:00
io_base.f90 Minor cleanup 2005-12-28 15:57:48 +00:00
io_files.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
io_global.f90 Fixed several bugs in the routines for "path-optimization": 2004-08-23 06:51:19 +00:00
ions_base.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
ions_nose.f90 Fixed several bugs in the code used to compute free-energy barriers (for both 2006-02-27 20:06:23 +00:00
kind.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
metadyn_base.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
metadyn_io.f90 Fixed a bug in the restart file for meta-dynamics. C.S. 2006-03-13 16:57:58 +00:00
metadyn_vars.f90 Metadynamics cleanup. C.S. 2006-01-13 17:27:11 +00:00
mp.f90 - changes needed for blue gene porting 2006-03-05 23:02:36 +00:00
mp_global.f90 - adding Task Groups fft driver (Blue Gene) 2006-03-09 09:57:03 +00:00
mp_wave.f90 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 2006-02-16 22:39:29 +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 - changes needed for blue gene porting 2006-03-05 23:02:36 +00:00
parser.f90 - compilation problem in plan_avg fixed 2006-02-02 15:20:26 +00:00
path_base.f90 Cleanup of unused variables. C.S. 2006-03-08 04:00:02 +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 Cleanup of unused variables. C.S. 2006-03-08 04:00:02 +00:00
path_opt_routines.f90 Removed debug printout. C.S. 2006-03-13 16:36:20 +00:00
path_reparametrisation.f90 Cleanup of unused variables. C.S. 2006-03-08 04:00:02 +00:00
path_variables.f90 Cleanup of unused variables. C.S. 2006-03-08 04:00:02 +00:00
printout_base.f90 Added an option to the CP output routine to print out various files with 2006-03-16 03:41:21 +00:00
pseudo_types.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
pseudodata.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ptoolkit.f90 - bug fix, exchanging data in cdiagonalize 2006-02-07 13:48:29 +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 - added check on end-of-file when reading atomic data 2006-03-08 10:08:58 +00:00
read_namelists.f90 Added the possibility of performing over-damped Langevin dynamics (PW only). 2006-03-10 22:31:18 +00:00
read_upf.f90 functions scan_begin, scan_end must be public 2006-03-07 14:00:10 +00:00
read_uspp.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
recvec.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
shmem_include.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic.f90 - some updates about SIC for fpmd calculations 2005-12-06 14:55:23 +00:00
smallbox.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
splinelib.f90 There was a copy of part of the splinelib module in PW/realus.f90. 2005-12-21 15:12:41 +00:00
stick_base.f90 - changes needed for blue gene porting 2006-03-05 23:02:36 +00:00
task_groups.f90 - adding Task Groups fft driver (Blue Gene) 2006-03-09 09:57:03 +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
wave_base.f90 - added check on end-of-file when reading atomic data 2006-03-08 10:08:58 +00:00
wavefunctions.f90 Just changed 2005-09-02 16:37:46 +00:00
xml_io_base.f90 Added a comment line to the xml_io_base.f90 to make it easy to get back 2006-03-16 01:58:44 +00:00