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Makefile
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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 |
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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 |
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autopilot.f90
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- more implicit world communicator clean-up
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2013-10-06 19:09:46 +00:00 |
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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 |
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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 |
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bfgs_module.f90
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Misspells + removal of unused routine
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2015-05-20 16:56:36 +00:00 |
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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 |
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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 |
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cell_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 |
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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 |
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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 |
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command_line_options.f90
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Added possibility to read command line options from an input string
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2013-12-22 14:39:29 +00:00 |
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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 |
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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 |
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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 |
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control_flags.f90
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Undocumented and currently unusable card DIPOLE removed. I think that
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2014-10-02 15:23:34 +00:00 |
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coulomb_vcut.f90
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cleanup. AF
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2013-06-08 22:45:14 +00:00 |
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descriptors.f90
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- minor change
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2011-08-05 16:09:38 +00:00 |
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dspev_drv.f90
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Now possible to link statically latest ELPA (ELPA 2013.11-v8) compiled for a specific architecture. Both single- and multi-threaded version supported.
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2014-06-13 16:21:44 +00:00 |
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electrons_base.f90
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Misspell
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2011-12-23 11:04:21 +00:00 |
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environment.f90
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FFT interface routines simplified. The "Box" case is treated separately, since
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2015-06-04 17:09:22 +00:00 |
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error_handler.f90
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Backtrace routine is now available in gfortran 4.8
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2014-06-30 09:36:23 +00:00 |
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fd_gradient.f90
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Routines grid_scatter, cscatter_sym, cscatter_smooth, cscatter_custom, all
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2015-05-07 20:34:19 +00:00 |
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fft_base.f90
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Documentation updated, comments added
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2015-05-08 13:28:04 +00:00 |
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fft_custom.f90
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Misspells + removal of unused routine
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2015-05-20 16:56:36 +00:00 |
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fft_interfaces.f90
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FFT interface routines simplified. The "Box" case is treated separately, since
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2015-06-04 17:09:22 +00:00 |
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fft_parallel.f90
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Final detalis for 5.1.2 release
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2015-03-02 09:07:53 +00:00 |
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fft_scalar.f90
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- bug fix for intel DFTI and task group require all dimensions of FFT to be
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2015-05-05 21:21:27 +00:00 |
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fft_types.f90
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- BUG Fix: assure that the dimension of the fft buffer are always
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2013-08-05 15:34:24 +00:00 |
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funct.f90
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ecutfock wasn't saved to file (patch by Marco Govoni)
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2015-03-30 17:08:35 +00:00 |
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generate_function.f90
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Correct spelling is "length", not "lenght"
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2014-05-19 19:43:47 +00:00 |
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griddim.f90
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Some cleanup in FFT grid initialization: there is no reason to have different
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2015-05-13 07:42:32 +00:00 |
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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 |
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input_parameters.f90
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adding the possibility for vdw_corr = 'Grimme-D2' to specify custom atomic C6 coefficients from the pw.x input
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2015-06-19 19:09:03 +00:00 |
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io_files.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 |
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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 |
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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 |
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kernel_table.f90
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Testing a variable (vdw_table_name) that may have never been initialized
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2014-06-07 13:31:10 +00:00 |
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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 |
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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 |
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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 |
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make.depend
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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 |
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mm_dispersion.f90
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adding the possibility for vdw_corr = 'Grimme-D2' to specify custom atomic C6 coefficients from the pw.x input
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2015-06-19 19:09:03 +00:00 |
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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 |
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mp_bands.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 |
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mp_base.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 |
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mp_diag.f90
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Removal of BLACS communicators or whatever they are called at the end of a run
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2014-03-07 10:19:59 +00:00 |
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mp_global.f90
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set correctly the communicator for mp_start_pools to intra_pot_comm
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2014-11-17 17:15:53 +00:00 |
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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 |
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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 |
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mp_pots.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 |
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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 |
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mp_world.f90
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Latest commit unfortunately doesn't seem to work on older MPI versions.
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2015-01-13 15:57:31 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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plugin_arguments.f90
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pluginization of environ, fixing a bug to run the code with the plugin
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2014-05-09 10:55:25 +00:00 |
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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 |
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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 |
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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 |
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ptoolkit.f90
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Harmless bugfix also in the complex case (I hope it works)
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2014-05-15 12:40:45 +00:00 |
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qexml.f90
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ecutfock wasn't saved to file (patch by Marco Govoni)
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2015-03-30 17:08:35 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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read_namelists.f90
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adding the possibility for vdw_corr = 'Grimme-D2' to specify custom atomic C6 coefficients from the pw.x input
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2015-06-19 19:09:03 +00:00 |
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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 |
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read_pseudo.f90
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There was no check in CP on unimplemented PAW!
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2015-06-12 15:29:02 +00:00 |
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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 |
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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 |
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read_uspp.f90
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Avoid negative values in format when there are more than three angular momenta.
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2013-06-04 13:49:32 +00:00 |
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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 |
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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 |
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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 |
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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 |
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recvec_subs.f90
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Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1,
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2013-06-25 13:30:44 +00:00 |
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run_info.f90
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Ooops...new file was missing
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2011-08-05 12:49:34 +00:00 |
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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 |
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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 |
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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 |
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stick_base.f90
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Commit 9476 failed for certain values of ecutfock. This generalization ensures that the new custom grids will always be distributed as described by stick_owner.
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2012-10-09 14:50:59 +00:00 |
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stick_set.f90
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nano-semplification of the task-group setup and some comments added
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2015-04-28 20:31:22 +00:00 |
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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 |
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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 |
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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 |
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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 |
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uspp.f90
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branch espresso-paw-exx merged back into the trunk. Beware all kinds of
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2013-10-07 15:19:12 +00:00 |
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version.f90.in
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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 |
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wannier_gw.f90
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New option for pw4gww.x
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2015-05-07 14:37:53 +00:00 |
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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 |
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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 |
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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 |
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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 |
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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 |
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ws_base.f90
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first implementation of Martyna-Tuckerman method to decouple periodic
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2009-09-09 12:59:40 +00:00 |
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wypos.f90
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Misspells
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2014-09-18 20:25:08 +00:00 |
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xc_rVV10.f90
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Floating-point error (division by zero) in rVV10 functional. Apparently
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2015-06-04 16:41:38 +00:00 |
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xc_vdW_DF.f90
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Inserted warning about vdW-DF + nspin>1 cases; fixed inconsistency in check for such cases, but generally now produce an error anyway, as this uncontrolled approximation should not be used
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2014-07-27 01:16:05 +00:00 |
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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 |
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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 |
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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 |
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zhpev_drv.f90
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Now possible to link statically latest ELPA (ELPA 2013.11-v8) compiled for a specific architecture. Both single- and multi-threaded version supported.
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2014-06-13 16:21:44 +00:00 |
c1ed0954ed