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ccavazzoni 68701d64af - Fix in CP for units of input pressure. 
Input external pressure is in KBar and not in GPa like it was formerly in CP.
  Then from now on input value for variable "press" in cell namelist
  should be given in KBar like it is written on the documentation!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6964 c92efa57-630b-4861-b058-cf58834340f0
 		2010-08-14 09:43:45 +00:00
..
Makefile Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec) 2010-03-17 12:01:22 +00:00
atom.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
autopilot.f90 - a syntax error in a write statement was causing ibm compiler to stop 2009-12-12 17:18:59 +00:00
basic_algebra_routines.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
berry_phase.f90 Axel's patch: removal of unused variables, replacement of variable "index" 2006-11-27 15:06:51 +00:00
bfgs_module.f90 Make BFGS cell relaxation honour 'cell_dofree'. Courtesy of Boris Kozinsky. (D.C.) 2010-04-02 04:39:16 +00:00
cell_base.f90 - Fix in CP for units of input pressure. 2010-08-14 09:43:45 +00:00
check_stop.f90 More minor I/O cleanup 2010-06-11 14:43:50 +00:00
clocks.f90 Time report simplified, following suggestion by Filippo 2010-06-23 11:40:22 +00:00
constants.f90 Use the module constants to convert from Ry to THz and to cm-1 in the phonon 2010-07-31 15:01:03 +00:00
constraints_module.f90 angle contraints: express in angle rather than cosine (N. Nemec) 2010-07-14 15:26:55 +00:00
control_flags.f90 More variables that should have an initial value 2010-04-08 15:28:12 +00:00
coulomb_vcut.f90 Until the day all compilers will have an intrinsic erf that works: 2010-02-15 17:15:11 +00:00
descriptors.f90 - cleanup 2008-11-02 16:05:58 +00:00
dspev_drv.f90 Format "x" not standard, replaced by "1x" 2009-12-12 09:51:08 +00:00
electrons_base.f90 Variable 'multiplicity' removed from input 2009-11-24 09:10:27 +00:00
energies.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
environment.f90 First preliminary step towards I/O cleanup: unused/obsolete file names 2010-06-11 13:55:58 +00:00
error_handler.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
fft_base.f90 Scatter/gather REAL(DP) arrays on the smooth grid. I need these two routines 2010-05-24 17:34:01 +00:00
fft_parallel.f90 Normalize whitespace and keywords (N. Nemec) 2010-02-22 08:13:22 +00:00
fft_scalar.f90 More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
fft_types.f90 src cleanup (N. Nemec) 2010-02-22 08:14:49 +00:00
funct.f90 estetical touch on exx part 2010-05-05 16:27:35 +00:00
griddim.f90 Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided 2007-07-18 10:23:06 +00:00
input_parameters.f90 apply src-normal (N. Nemec) 2010-07-14 15:26:32 +00:00
io_files.f90 diropn moved from PW/ into module io_files (where it belongs). davcio also 2010-06-13 11:29:12 +00:00
io_global.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
ions_base.f90 Self explaining. (D.C.) 2010-01-15 20:25:56 +00:00
ions_nose.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
kind.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
make.depend diropn moved from PW/ into module io_files (where it belongs). davcio also 2010-06-13 11:29:12 +00:00
metadyn_base.f90 angle contraints: express in angle rather than cosine (N. Nemec) 2010-07-14 15:26:55 +00:00
metadyn_io.f90 Minor cleanup 2010-04-20 17:12:42 +00:00
metadyn_vars.f90 Metadynamics: first set of routines and variables removed 2010-02-05 17:17:26 +00:00
mm_dispersion.f90 Yet another fix (hopefully the last one) to parallelism in DFT-D. 2009-10-01 09:01:20 +00:00
mp.f90 mp.f90: additional routine mp_get_r1 (N. Nemec) 2010-03-11 10:14:37 +00:00
mp_base.f90 The pathscale compiler doesn't like routine "synchronize", apparently due 2009-08-19 20:09:26 +00:00
mp_global.f90 - better definition of ortho sub-group (hopefully), 2010-05-02 12:02:21 +00:00
mp_wave.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
parallel_include.f90 - compatibility with odd compilers 2009-08-04 15:11:17 +00:00
parameters.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
parser.f90 fix read card to distinguish error from end-of-file (N. Nemec) 2010-02-09 15:16:20 +00:00
path_base.f90 a new option "broyden2" is implemented for NEB optimization (templated 2010-03-18 11:51:56 +00:00
path_formats.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
path_io_routines.f90 Minor cleanup of image parallelization for EXX; output is not redirected 2010-04-20 09:54:34 +00:00
path_opt_routines.f90 a new option "broyden2" is implemented for NEB optimization (templated 2010-03-18 11:51:56 +00:00
path_reparametrisation.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
path_variables.f90 a new option "broyden2" is implemented for NEB optimization (templated 2010-03-18 11:51:56 +00:00
paw_variables.f90 PAW extended to the noncollinear / spin-orbit case. (Still experimental) 2010-05-23 11:50:22 +00:00
printout_base.f90 Small changes and comment lines to run CP with nimage>1. Grep for 2008-07-29 02:05:18 +00:00
pseudo_types.f90 more modifications related to md5 checksum 2010-08-13 10:53:51 +00:00
ptoolkit.f90 Format "x" not standard, replaced by "1x" 2009-12-12 09:51:08 +00:00
radial_grids.f90 Obscure bug leading to NaNs in PAW calculations fixed (or in any event, 2009-07-13 13:59:47 +00:00
random_numbers.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
read_cards.f90 Use input card ATOMIC_VELOCITIES to set initial velocities in Verlet-MD (N. Nemec) 2010-07-15 14:39:21 +00:00
read_namelists.f90 Input flag "wf_collect" set true by default for CP 2010-06-04 20:37:38 +00:00
read_ncpp.f90 two bugs triggered by setting initial values different from zero to integer: 2010-03-27 10:46:09 +00:00
read_upf_v1.f90 Read harmlessy v0.1 GIPAW pseudopotentials. (D.C.) 2010-03-23 15:20:49 +00:00
read_upf_v2.f90 add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. 2010-07-06 12:04:34 +00:00
read_uspp.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
recvec.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
set_signal.f90 Minor compilation problems fixed, by RdM 2010-02-25 19:51:34 +00:00
sic.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
smallbox.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
splinelib.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
stick_base.f90 More unallocated variables (courtesy of Vittorio Zecca) 2010-04-14 13:45:43 +00:00
task_groups.f90 Do not print message "Task groups are in USE" if there is just one group. 2010-03-12 09:31:11 +00:00
timestep.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
upf.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
upf_to_internal.f90 Yet another unitialized variable, which on sp6 turns out to get a "true" value 2010-04-20 14:35:43 +00:00
uspp.f90 Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
version.f90 version number updated 2010-05-03 20:56:02 +00:00
wannier.f90 Interface with wannier90 updated to v.1.2 2010-01-28 20:23:58 +00:00
wannier_new.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
wave_base.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
wavefunctions.f90 Wavefunctions in pwscf are stored also for the noncollinear case 2006-11-27 12:47:25 +00:00
wrappers.f90 more modifications related to md5 checksum 2010-08-13 10:53:51 +00:00
write_upf_v2.f90 some cleaning in paw_as_gipaw. Emine Kucukbenli. 2010-07-08 16:52:46 +00:00
ws_base.f90 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
xml_input.f90 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 2009-08-01 14:26:46 +00:00
xml_io_base.f90 Writing EXX variables into the restart file. (D.C.) 2010-03-23 15:32:06 +00:00
zhpev_drv.f90 Obsolete and confufing variables iq* removed from phonon. Misc cleanup 2010-05-17 11:21:25 +00:00