..
Makefile
- FFT Modules replaced by FFTXlib
2015-11-21 10:37:48 +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
Standard F2003 calls to: get_environment_variable, get_command_argument,
2015-09-24 10:24:03 +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
becmod.f90
Removal of __STD_F95 preprocessing option: compilers that do not accept
2015-05-05 21:11:38 +00:00
bfgs_module.f90
Believe it or not, if a and b are supposedly equal numbers, (a > b) = .T.
2016-01-05 18:41:58 +00:00
bspline.f90
Fixes for more warnings (e.g. unitialized variables) by Axel
2013-10-10 14:24:18 +00:00
bz_form.f90
Small cleanup and uncorrect call to errore.
2014-08-04 08:44:25 +00:00
cell_base.f90
EXX with Wannier functions in CPV and vc-cp calculations with reference cell in CPV added
2014-09-11 20:10:57 +00:00
check_stop.f90
intel compiler complains that tex is used while undefined if it is not initialized, probably ecause OPEN defines EXISTS as intent in/out. HArmless problem, but it prevented run-time checks.
2015-02-05 08:47:43 +00:00
clocks.f90
Minor change to init_clocks allows re-initialization - may be useful when QE
2013-12-18 06:56:31 +00:00
command_line_options.f90
Standard F2003 calls to: get_environment_variable, get_command_argument,
2015-09-24 10:24:03 +00:00
compute_dipole.f90
mp_global replaced with more apropriate modules in Modules/
2013-10-13 13:36:46 +00:00
constants.f90
Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
2013-02-26 10:03:47 +00:00
constraints_module.f90
Too much stuff removed from fft!
2012-03-18 21:49:44 +00:00
control_flags.f90
Extrapolation machinery moved to a module, related variables removed from
2016-01-02 13:24:44 +00:00
coulomb_vcut.f90
cleanup. AF
2013-06-08 22:45:14 +00:00
descriptors.f90
- minor change
2011-08-05 16:09:38 +00:00
dspev_drv.f90
Now possible to link statically latest ELPA (ELPA 2013.11-v8) compiled for a specific architecture. Both single- and multi-threaded version supported.
2014-06-13 16:21:44 +00:00
electrons_base.f90
Misspell
2011-12-23 11:04:21 +00:00
environment.f90
The warning on OpenMP FFTs was likely obsolete - please re-introduce it if not
2015-10-12 16:17:11 +00:00
error_handler.f90
Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler
2015-09-24 13:10:28 +00:00
fcp_variables.f90
New version of ESM, courtesy of Minoru Otani
2015-07-30 11:48:07 +00:00
fd_gradient.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
fft_base.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
fft_custom.f90
- FFT Modules replaced by FFTXlib
2015-11-21 10:37:48 +00:00
funct.f90
* The local correlation energy of B3LYP hybrid functional wasn't the "true"
2015-12-16 22:29:30 +00:00
generate_function.f90
erf and erfc replaced by qe_erf, qe_erfc, as in the rest of QE
2015-08-14 19:47:08 +00:00
griddim.f90
- FFT Modules replaced by FFTXlib
2015-11-21 10:37:48 +00:00
gth.f90
A piece was missing in the last commit
2015-06-12 08:25:20 +00:00
input_parameters.f90
Removal of unused variables (mostly duplicated CP variables)
2015-12-15 17:34:57 +00:00
io_files.f90
Comments clarified, added possibility to check file existence only
2016-01-02 09:08:10 +00:00
io_global.f90
Trying to figure out how to clean up the considerable mess with units ...
2013-02-04 21:42:18 +00:00
ions_base.f90
EXX with Wannier functions in CPV and vc-cp calculations with reference cell in CPV added
2014-09-11 20:10:57 +00:00
kernel_table.f90
svdW-DF implemented
2015-09-11 20:44:10 +00:00
kind.f90
More standardization to the "Quantum ESPRESSO" form
2009-08-01 20:50:09 +00:00
libxc.f90
Added TB09 functional, from libxc, courtesy of Eric Germaneau.
2014-07-08 10:57:02 +00:00
libxc_funcs.f90
Added TB09 functional, from libxc, courtesy of Eric Germaneau.
2014-07-08 10:57:02 +00:00
make.depend
A few make.depend files updated
2015-12-16 21:23:39 +00:00
mm_dispersion.f90
gfortran with debugging options doesn't like exp(-200), flagging it as
2015-11-06 16:11:27 +00:00
mp.f90
Added fucntion that performs circular shift (in parallel execution) for
2014-04-02 10:01:38 +00:00
mp_bands.f90
band group parallelization slightly modified to make it more flexible, and little
2015-11-07 00:06:40 +00:00
mp_base.f90
- commit of Axel patches to remove dependencies form mpi_world_comm
2013-09-26 15:47:31 +00:00
mp_diag.f90
linear algebra parallelization made independend of its parent communicator by
2015-11-23 00:50:43 +00:00
mp_global.f90
linear algebra parallelization made independend of its parent communicator by
2015-11-23 00:50:43 +00:00
mp_images.f90
Calls to mpi_comm_split replaced by interface mp_comm_split
2014-01-11 09:14:24 +00:00
mp_pools.f90
Calls to mpi_comm_split replaced by interface mp_comm_split
2014-01-11 09:14:24 +00:00
mp_wave.f90
- commit of Axel patches to remove dependencies form mpi_world_comm
2013-09-26 15:47:31 +00:00
mp_world.f90
For some obscure reason, Fermi deson't seem to like mpi_init_thread with
2015-10-22 06:54:42 +00:00
noncol.f90
- moving modules from PW to Modules in order to be used
2012-07-26 15:35:10 +00:00
open_close_input_file.f90
multiple definition of lxmlinput_loc was causing neb to crash with input xml
2014-10-21 10:35:16 +00:00
parallel_include.f90
- commit of Axel patches to remove dependencies form mpi_world_comm
2013-09-26 15:47:31 +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
Cards and namelists in pw and cp are broadcast within an image, not to all
2013-01-30 08:10:30 +00:00
paw_variables.f90
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
2010-05-23 11:50:22 +00:00
plugin_arguments.f90
Standard F2003 calls to: get_environment_variable, get_command_argument,
2015-09-24 10:24:03 +00:00
plugin_flags.f90
added use_environ to plugin flags and arguments
2014-02-24 16:40:55 +00:00
plugin_variables.f90
missing PUBLIC statement for variable plugin_etot
2014-02-27 11:34:09 +00:00
pseudo_types.f90
Added support for analytical GTH PPs, courtesy of Sebastiano Caravati
2015-06-12 08:24:39 +00:00
ptoolkit.f90
Harmless bugfix also in the complex case (I hope it works)
2014-05-15 12:40:45 +00:00
qexml.f90
cleanup
2015-12-22 10:47:28 +00:00
qexml_xsd.f90
Routine "qexml_save_history" was activated by a preprocessing flag. Since it
2015-12-15 17:39:19 +00:00
qmmm.f90
mp_global replaced with more apropriate modules in Modules/
2013-10-13 13:36:46 +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
Very funny problem with the random-number generator randy: if incorrectly
2012-11-11 14:44:36 +00:00
read_cards.f90
Card ESR replaced by a signle variable "iesr" in &ions; documentation added
2014-10-02 16:59:00 +00:00
read_input.f90
References to mp_global replaced by references to specific modules for
2013-10-07 08:10:00 +00:00
read_namelists.f90
Removal of unused variables (mostly duplicated CP variables)
2015-12-15 17:34:57 +00:00
read_ncpp.f90
Cleanup of pseudo_dir hack. Now: pseudo_dir is what was read from output;
2011-08-07 07:25:02 +00:00
read_pseudo.f90
Added the (undocumented) possibility to read the cutoff from pseudopotential
2015-10-19 19:49:51 +00:00
read_upf_v1.f90
Fix suggested by Axel for GIPAW version check - likely an obscolescent case
2013-11-15 20:49:02 +00:00
read_upf_v2.f90
Unneeded PAW initialization for non-PAW atoms could lead to crashes
2014-03-15 14:46:02 +00:00
read_uspp.f90
Avoid negative values in format when there are more than three angular momenta.
2013-06-04 13:49:32 +00:00
read_xml.f90
More removal of unused/obsolete/unimplemented cards
2014-10-13 10:23:03 +00:00
read_xml_cards.f90
More removal of unused/obsolete/unimplemented cards
2014-10-13 10:23:03 +00:00
read_xml_fields.f90
Short name for rVV10 wasn't documented. Misspells fixed.
2014-10-16 12:26:22 +00:00
recvec.f90
Fixed a few misspells; final deallocation of a pointer, that may
2012-05-19 20:19:27 +00:00
recvec_subs.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
run_info.f90
Ooops...new file was missing
2011-08-05 12:49:34 +00:00
set_signal.f90
Small change on previous commit: apparently (i.e. according to documentation) LoadLeveler send a SIGXCPU after soft_wall is reached and SIGKILL when har_wall is reached. I've added trapping of SIGXCPU.
2014-06-04 14:23:19 +00:00
space_group.f90
Bug fix: A problem with the space-group generator in the monoclinic case.
2014-12-17 16:45:45 +00:00
splinelib.f90
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
2009-08-01 14:26:46 +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
tsvdw.f90
port tsvdw parameter from FHI-AIMS (f-block elements still not available). Courtesy: Alexandre Tkatchenko and Robert A. DiStasio Jr.
2015-02-17 20:21:57 +00:00
upf.f90
An attempt to make the "error number" less viysible
2012-07-09 15:54:44 +00:00
upf_to_internal.f90
Added the non-local (nlc) flag to the dft definition. Now PP and dft
2011-04-27 15:18:18 +00:00
uspp.f90
branch espresso-paw-exx merged back into the trunk. Beware all kinds of
2013-10-07 15:19:12 +00:00
version.f90.in
Apparently the version number hasn't benn updated in the svn
2015-10-08 20:57:59 +00:00
wannier_gw.f90
New option for pw4gww.x
2015-05-07 14:37:53 +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
References to mp_global replaced by references to specific modules for
2013-10-07 08:10:00 +00:00
wavefunctions.f90
- adding memory alignment directives to have a performance improvement on Intel architecure (CPU+Network),
2015-02-23 11:14:15 +00:00
wrappers.f90
More minor patches from Axel for Windows
2013-11-05 17:09:39 +00:00
write_upf_v2.f90
Bug fix for NC pseudos w GIPAW info, for upf version 2 only.
2012-11-27 13:57:46 +00:00
ws_base.f90
first implementation of Martyna-Tuckerman method to decouple periodic
2009-09-09 12:59:40 +00:00
wypos.f90
Misspells
2014-09-18 20:25:08 +00:00
xc_rVV10.f90
wrong communicator was used to collect data inside the band group
2015-11-05 03:49:57 +00:00
xc_vdW_DF.f90
wrong communicator was used to collect data inside the band group
2015-11-05 03:49:57 +00:00
xml_input.f90
Input file wasn't properly written to a xml file by CP. Note that:
2014-07-15 15:55:02 +00:00
xml_io_base.f90
Added a new post-proc utility to convert the charge density file
2015-05-07 12:27:31 +00:00
zdotc_wrapper.f90
Added wrapper for nonstandard implementation of complex BLAS function zdotc
2014-05-16 11:55:10 +00:00
zhpev_drv.f90
Now possible to link statically latest ELPA (ELPA 2013.11-v8) compiled for a specific architecture. Both single- and multi-threaded version supported.
2014-06-13 16:21:44 +00:00
f9c1971e7c