.. |
Makefile
|
First attempt towards a simplification of Makefiles. May or may not work in
|
2010-02-08 19:48:43 +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
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
cell_base.f90
|
iOne more format increased (was too small for large cells)
|
2010-02-17 16:45:43 +00:00 |
check_stop.f90
|
Fix for check_stop (N. Nemec)
|
2010-02-09 15:16:28 +00:00 |
clocks.f90
|
just a small output formatting change
|
2009-09-09 12:48:26 +00:00 |
constants.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
constraints_module.f90
|
Removing debug edit that slipped in last commit.
|
2009-11-10 12:58:00 +00:00 |
control_flags.f90
|
Metadynamics: first set of routines and variables removed
|
2010-02-05 17:17:26 +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
|
More initialization cleanup: clock and stack initialization moved into
|
2009-11-08 10:11:24 +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
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
fft_parallel.f90
|
f_defs.h removed, minor updates to the user guide on mixed OpenMP+MPI
|
2009-08-02 18:39:48 +00:00 |
fft_scalar.f90
|
More instances of nonstandard forms for "Quantum ESPRESSO"
|
2010-01-18 13:46:16 +00:00 |
fft_types.f90
|
- Some update in task groups stuff
|
2009-05-29 15:48:39 +00:00 |
functionals.f90
|
Some compilers don't like format specifications without the length
|
2010-02-05 16:58:19 +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
|
Metadynamics: first set of routines and variables removed
|
2010-02-05 17:17:26 +00:00 |
io_files.f90
|
- empty states minimization removed from CP,
|
2009-11-21 17:14:58 +00:00 |
io_global.f90
|
…
|
|
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
|
Added signal processing by RdM. Disabled by default, enabled by option
|
2010-02-08 19:25:34 +00:00 |
metadyn_base.f90
|
Metadynamics: first set of routines and variables removed
|
2010-02-05 17:17:26 +00:00 |
metadyn_io.f90
|
Metadynamics: first set of routines and variables removed
|
2010-02-05 17:17:26 +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
|
New routine mp_gather_i1
|
2010-01-27 17:03:41 +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
|
nproc_image saved on the xml file.
|
2009-11-23 08:12:27 +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
|
An additional file is now generated by NEB calculations; it is called
|
2009-11-17 10:51:35 +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
|
Format "x" not standard, replaced by "1x"
|
2009-12-12 09:51:08 +00:00 |
path_opt_routines.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +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
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
paw_variables.f90
|
Last minute fix: precision of radial integrals kicked up a notch,
|
2008-05-13 12:20:15 +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
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +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
|
fix read card to distinguish error from end-of-file (N. Nemec)
|
2010-02-09 15:16:20 +00:00 |
read_namelists.f90
|
Metadynamics: first set of routines and variables removed
|
2010-02-05 17:17:26 +00:00 |
read_ncpp.f90
|
Misplaced routines re-placed, Makefiles updated:
|
2009-09-04 13:40:13 +00:00 |
read_upf_v1.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
read_upf_v2.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +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
|
Added signal processing by RdM. Disabled by default, enabled by option
|
2010-02-08 19:25:34 +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
|
- sticks/pencils distribution report, now display only
|
2009-08-05 15:14:15 +00:00 |
task_groups.f90
|
task_groups.f90: src cleanup (N. Nemec)
|
2010-02-04 08:26:33 +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
|
Misplaced routines re-placed, Makefiles updated:
|
2009-09-04 13:40:13 +00:00 |
uspp.f90
|
Only one random number generator is used everywhere ("randy", which
|
2008-11-05 20:25:20 +00:00 |
version.f90
|
More minor cleanup (this time "harmless", not "harmful"!)
|
2009-11-09 18:53:05 +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
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
write_upf_v2.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +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
|
Yesterday's commit had a bug that affected NEB. Some cleanup.
|
2009-09-27 04:12:20 +00:00 |
zhpev_drv.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |