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Makefile
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- removing LA files
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2016-01-23 20:04:03 +00:00 |
atom.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
autopilot.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
basic_algebra_routines.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
becmod.f90
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Removal of __STD_F95 preprocessing option: compilers that do not accept
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2015-05-05 21:11:38 +00:00 |
bfgs_module.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
bspline.f90
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Fixes for more warnings (e.g. unitialized variables) by Axel
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2013-10-10 14:24:18 +00:00 |
bz_form.f90
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Small cleanup and uncorrect call to errore.
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2014-08-04 08:44:25 +00:00 |
cell_base.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
check_stop.f90
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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.
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2015-02-05 08:47:43 +00:00 |
clocks.f90
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Minor change to init_clocks allows re-initialization - may be useful when QE
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2013-12-18 06:56:31 +00:00 |
command_line_options.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
compute_dipole.f90
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mp_global replaced with more apropriate modules in Modules/
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2013-10-13 13:36:46 +00:00 |
constants.f90
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Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
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2013-02-26 10:03:47 +00:00 |
constraints_module.f90
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Too much stuff removed from fft!
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2012-03-18 21:49:44 +00:00 |
control_flags.f90
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Extrapolation machinery moved to a module, related variables removed from
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2016-01-02 13:24:44 +00:00 |
coulomb_vcut.f90
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cleanup. AF
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2013-06-08 22:45:14 +00:00 |
electrons_base.f90
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Misspell
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2011-12-23 11:04:21 +00:00 |
environment.f90
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The warning on OpenMP FFTs was likely obsolete - please re-introduce it if not
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2015-10-12 16:17:11 +00:00 |
error_handler.f90
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Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler
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2015-09-24 13:10:28 +00:00 |
fcp_variables.f90
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New version of ESM, courtesy of Minoru Otani
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2015-07-30 11:48:07 +00:00 |
fd_gradient.f90
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- separation of fft data type instances and scatter functions in different modules
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2015-10-29 09:08:16 +00:00 |
fft_base.f90
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- separation of fft data type instances and scatter functions in different modules
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2015-10-29 09:08:16 +00:00 |
fft_custom.f90
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- FFT Modules replaced by FFTXlib
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2015-11-21 10:37:48 +00:00 |
funct.f90
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* The local correlation energy of B3LYP hybrid functional wasn't the "true"
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2015-12-16 22:29:30 +00:00 |
generate_function.f90
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erf and erfc replaced by qe_erf, qe_erfc, as in the rest of QE
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2015-08-14 19:47:08 +00:00 |
griddim.f90
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- FFT Modules replaced by FFTXlib
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2015-11-21 10:37:48 +00:00 |
gth.f90
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A piece was missing in the last commit
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2015-06-12 08:25:20 +00:00 |
gvecw.f90
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Module gvecw moved to Modules/; variables for modified kinetic energy merged
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2016-01-13 18:33:08 +00:00 |
input_parameters.f90
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Removal of unused variables (mostly duplicated CP variables)
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2015-12-15 17:34:57 +00:00 |
invmat.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
io_files.f90
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Comments clarified, added possibility to check file existence only
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2016-01-02 09:08:10 +00:00 |
io_global.f90
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Trying to figure out how to clean up the considerable mess with units ...
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2013-02-04 21:42:18 +00:00 |
ions_base.f90
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EXX with Wannier functions in CPV and vc-cp calculations with reference cell in CPV added
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2014-09-11 20:10:57 +00:00 |
kernel_table.f90
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svdW-DF implemented
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2015-09-11 20:44:10 +00:00 |
kind.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
libxc.f90
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Added TB09 functional, from libxc, courtesy of Eric Germaneau.
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2014-07-08 10:57:02 +00:00 |
libxc_funcs.f90
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Added TB09 functional, from libxc, courtesy of Eric Germaneau.
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2014-07-08 10:57:02 +00:00 |
make.depend
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- removing LA files
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2016-01-23 20:04:03 +00:00 |
mm_dispersion.f90
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gfortran with debugging options doesn't like exp(-200), flagging it as
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2015-11-06 16:11:27 +00:00 |
mp.f90
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Added fucntion that performs circular shift (in parallel execution) for
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2014-04-02 10:01:38 +00:00 |
mp_bands.f90
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More explicit variable name and comments to clarify how to activate/deactivate
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2016-01-23 11:53:56 +00:00 |
mp_base.f90
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- removing LA files
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2016-01-23 20:04:03 +00:00 |
mp_diag.f90
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linear algebra parallelization made independend of its parent communicator by
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2015-11-23 00:50:43 +00:00 |
mp_global.f90
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linear algebra parallelization made independend of its parent communicator by
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2015-11-23 00:50:43 +00:00 |
mp_images.f90
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Calls to mpi_comm_split replaced by interface mp_comm_split
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2014-01-11 09:14:24 +00:00 |
mp_pools.f90
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Calls to mpi_comm_split replaced by interface mp_comm_split
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2014-01-11 09:14:24 +00:00 |
mp_wave.f90
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- commit of Axel patches to remove dependencies form mpi_world_comm
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2013-09-26 15:47:31 +00:00 |
mp_world.f90
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For some obscure reason, Fermi deson't seem to like mpi_init_thread with
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2015-10-22 06:54:42 +00:00 |
noncol.f90
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- moving modules from PW to Modules in order to be used
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2012-07-26 15:35:10 +00:00 |
open_close_input_file.f90
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multiple definition of lxmlinput_loc was causing neb to crash with input xml
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2014-10-21 10:35:16 +00:00 |
parallel_include.f90
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- commit of Axel patches to remove dependencies form mpi_world_comm
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2013-09-26 15:47:31 +00:00 |
parameters.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
parser.f90
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Cards and namelists in pw and cp are broadcast within an image, not to all
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2013-01-30 08:10:30 +00:00 |
paw_variables.f90
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PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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2010-05-23 11:50:22 +00:00 |
plugin_arguments.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
plugin_flags.f90
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added use_environ to plugin flags and arguments
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2014-02-24 16:40:55 +00:00 |
plugin_variables.f90
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missing PUBLIC statement for variable plugin_etot
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2014-02-27 11:34:09 +00:00 |
pseudo_types.f90
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Added support for analytical GTH PPs, courtesy of Sebastiano Caravati
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2015-06-12 08:24:39 +00:00 |
qexml.f90
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cleanup
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2015-12-22 10:47:28 +00:00 |
qexml_xsd.f90
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Routine "qexml_save_history" was activated by a preprocessing flag. Since it
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2015-12-15 17:39:19 +00:00 |
qmmm.f90
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mp_global replaced with more apropriate modules in Modules/
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2013-10-13 13:36:46 +00:00 |
radial_grids.f90
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Obscure bug leading to NaNs in PAW calculations fixed (or in any event,
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2009-07-13 13:59:47 +00:00 |
random_numbers.f90
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Very funny problem with the random-number generator randy: if incorrectly
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2012-11-11 14:44:36 +00:00 |
read_cards.f90
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Card ESR replaced by a signle variable "iesr" in &ions; documentation added
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2014-10-02 16:59:00 +00:00 |
read_input.f90
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References to mp_global replaced by references to specific modules for
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2013-10-07 08:10:00 +00:00 |
read_namelists.f90
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Removal of unused variables (mostly duplicated CP variables)
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2015-12-15 17:34:57 +00:00 |
read_ncpp.f90
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Cleanup of pseudo_dir hack. Now: pseudo_dir is what was read from output;
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2011-08-07 07:25:02 +00:00 |
read_pseudo.f90
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Added the (undocumented) possibility to read the cutoff from pseudopotential
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2015-10-19 19:49:51 +00:00 |
read_upf_v1.f90
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Fix suggested by Axel for GIPAW version check - likely an obscolescent case
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2013-11-15 20:49:02 +00:00 |
read_upf_v2.f90
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Unneeded PAW initialization for non-PAW atoms could lead to crashes
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2014-03-15 14:46:02 +00:00 |
read_uspp.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
read_xml.f90
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More removal of unused/obsolete/unimplemented cards
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2014-10-13 10:23:03 +00:00 |
read_xml_cards.f90
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More removal of unused/obsolete/unimplemented cards
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2014-10-13 10:23:03 +00:00 |
read_xml_fields.f90
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Short name for rVV10 wasn't documented. Misspells fixed.
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2014-10-16 12:26:22 +00:00 |
recvec.f90
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Fixed a few misspells; final deallocation of a pointer, that may
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2012-05-19 20:19:27 +00:00 |
recvec_subs.f90
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- separation of fft data type instances and scatter functions in different modules
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2015-10-29 09:08:16 +00:00 |
run_info.f90
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Ooops...new file was missing
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2011-08-05 12:49:34 +00:00 |
set_signal.f90
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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.
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2014-06-04 14:23:19 +00:00 |
space_group.f90
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Bug fix: A problem with the space-group generator in the monoclinic case.
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2014-12-17 16:45:45 +00:00 |
splinelib.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
timestep.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
tsvdw.f90
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port tsvdw parameter from FHI-AIMS (f-block elements still not available). Courtesy: Alexandre Tkatchenko and Robert A. DiStasio Jr.
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2015-02-17 20:21:57 +00:00 |
upf.f90
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An attempt to make the "error number" less viysible
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2012-07-09 15:54:44 +00:00 |
upf_to_internal.f90
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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +00:00 |
uspp.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
version.f90.in
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Getting ready...
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2016-01-08 07:17:06 +00:00 |
wannier_gw.f90
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New option for pw4gww.x
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2015-05-07 14:37:53 +00:00 |
wannier_new.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
wave_base.f90
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References to mp_global replaced by references to specific modules for
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2013-10-07 08:10:00 +00:00 |
wavefunctions.f90
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- adding memory alignment directives to have a performance improvement on Intel architecure (CPU+Network),
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2015-02-23 11:14:15 +00:00 |
wrappers.f90
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More minor patches from Axel for Windows
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2013-11-05 17:09:39 +00:00 |
write_upf_v2.f90
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Bug fix for NC pseudos w GIPAW info, for upf version 2 only.
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2012-11-27 13:57:46 +00:00 |
ws_base.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
wypos.f90
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Misspells
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2014-09-18 20:25:08 +00:00 |
xc_rVV10.f90
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wrong communicator was used to collect data inside the band group
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2015-11-05 03:49:57 +00:00 |
xc_vdW_DF.f90
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wrong communicator was used to collect data inside the band group
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2015-11-05 03:49:57 +00:00 |
xml_input.f90
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Input file wasn't properly written to a xml file by CP. Note that:
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2014-07-15 15:55:02 +00:00 |
xml_io_base.f90
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Added a new post-proc utility to convert the charge density file
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2015-05-07 12:27:31 +00:00 |
zdotc_wrapper.f90
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Added wrapper for nonstandard implementation of complex BLAS function zdotc
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2014-05-16 11:55:10 +00:00 |