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Makefile
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Added partial support to the use of k points label in the Brillouin zone.
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2013-09-21 09:34:21 +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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Cleanup
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2011-07-19 13:47:16 +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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Small cleanup. The routine can now deal with the case npw=0.
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2013-01-07 16:08:03 +00:00 |
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bfgs_module.f90
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BFGS now updates the atomic positions also at the last step. This makes it
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2013-07-17 13:57:21 +00:00 |
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bspline.f90
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Moe occurrences of "index" as variable. Please verify if everything is
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2013-07-08 17:26:55 +00:00 |
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bz_form.f90
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Support for Brillouin zone labels extended to the matdyn.x code.
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2013-09-24 16:57:26 +00:00 |
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cell_base.f90
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Minor corrections to both documentation and code reading atomic positions
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2012-12-12 11:02:15 +00:00 |
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check_stop.f90
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Minor changes: information on task group written at the beginning and
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2013-05-17 10:27:13 +00:00 |
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clocks.f90
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For benchmark purposes and incremental timing across a single run it is useful to dump intermediate clock values every SCF step and visualize all the clocks in seconds (-D__CLOCK_SECONDS -D__PW_TRACK_ELECTRON_STEPS).
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2012-12-13 16:04:15 +00:00 |
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command_line_options.f90
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Changes to MPI initialization suggested by Axel in order to make gluing with
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2013-09-23 12:57:14 +00:00 |
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compute_dipole.f90
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Moe occurrences of "index" as variable. Please verify if everything is
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2013-07-08 17:26:55 +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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Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module
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2013-09-22 20:36:14 +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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Simple adjustment, ELPA like ScaLAPACK.
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2012-12-17 07:51:36 +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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environ_input.f90
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Cleanup of reading and initialization of Environ-related variables
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2013-08-09 09:03:44 +00:00 |
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environment.f90
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Minor changes: information on task group written at the beginning and
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2013-05-17 10:27:13 +00:00 |
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error_handler.f90
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More minor MPI changes by Axel:
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2013-10-01 20:04:21 +00:00 |
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fd_gradient.f90
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Moe occurrences of "index" as variable. Please verify if everything is
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2013-07-08 17:26:55 +00:00 |
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fft_base.f90
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added error message to precente the usage of scatter and gather routines in serial execution as they return uninitiliazed data; this mean that every call to *scatter* and *gather* should be in restricted with a #ifdef __MPI cause. No-brainer serial implementation is discouraged as it is inefficient.
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2013-02-06 14:36:05 +00:00 |
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fft_custom.f90
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cleanup. AF
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2013-06-08 22:45:14 +00:00 |
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fft_interfaces.f90
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No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it
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2012-02-02 22:12:26 +00:00 |
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fft_parallel.f90
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- probably armless inconsistency in allocation size fixed
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2013-08-05 15:40:26 +00:00 |
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fft_scalar.f90
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Small corrections, mainly misleading routine names in error messages.
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2012-08-25 14:16:17 +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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References, release note and credit for last addition
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2013-09-18 19:05:57 +00:00 |
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generate_function.f90
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Moe occurrences of "index" as variable. Please verify if everything is
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2013-07-08 17:26:55 +00:00 |
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griddim.f90
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Merged espresso-EXX into trunk from r8463 onwards. This introduces the use of Custom fft grids for EXX contributions. This is controlled by the keyword ecutfock. Documentation to follow.
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2012-03-19 16:37:13 +00:00 |
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input_parameters.f90
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Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module
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2013-09-22 20:36:14 +00:00 |
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io_files.f90
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Added file name in error message of davcio, as suggested by David Strubbe
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2013-07-24 11:51:10 +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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Error message for missing atoms of a species movd to another routine so that
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2012-10-30 13:07:44 +00:00 |
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kernel_table.f90
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Fixed inconsistencies in comments regarding equation references to the vdW-DF FFT Soler method
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2012-11-29 20:30:38 +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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make.depend
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More minor MPI changes by Axel:
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2013-10-01 20:04:21 +00:00 |
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mm_dispersion.f90
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- more clean-up about mp call without communicator
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2013-09-28 23:32:46 +00:00 |
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mp.f90
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More minor MPI changes by Axel:
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2013-10-01 20:04:21 +00:00 |
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mp_bands.f90
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Cleanup of new initialization + restored missing in action ntask_group
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2013-01-29 10:31:17 +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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Fixed compilation error without scalapack
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2013-09-27 19:47:55 +00:00 |
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mp_global.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_images.f90
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Cleanup of new initialization + restored missing in action ntask_group
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2013-01-29 10:31:17 +00:00 |
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mp_pools.f90
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Cleanup of new initialization + restored missing in action ntask_group
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2013-01-29 10:31:17 +00:00 |
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mp_pots.f90
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Cleanup of new initialization + restored missing in action ntask_group
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2013-01-29 10:31:17 +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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- add explicit communicator in "mp" cals
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2013-09-26 20:48:16 +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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Added error message
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2013-03-15 14:31:54 +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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Comment updated
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2013-01-28 17:43:50 +00:00 |
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plugin_flags.f90
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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +00:00 |
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pseudo_types.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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ptoolkit.f90
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Misleading error message
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2013-06-11 16:48:58 +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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Support for Brillouin zone labels extended to the matdyn.x code.
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2013-09-24 16:57:26 +00:00 |
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read_input.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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read_namelists.f90
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Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module
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2013-09-22 20:36:14 +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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Misspells + minor updates to release-notes (including one announced but not
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2012-03-14 20:10:06 +00:00 |
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read_upf_v1.f90
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The uspp1-coulomb test was crashing on my PC due to some unitialized
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2012-04-06 17:02:43 +00:00 |
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read_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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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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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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read_xml_cards.f90
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- more clean-up about mp call without communicator
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2013-09-28 23:32:46 +00:00 |
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read_xml_fields.f90
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Obsolete variables for &EE namelist removed
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2013-08-06 13:13:12 +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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Minor compilation problems fixed, by RdM
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2010-02-25 19:51:34 +00:00 |
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sic.f90
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Several '' (nonstandard) replaced with ' ' (standard), or with "
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2010-12-07 16:17:49 +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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Minor changes: information on task group written at the beginning and
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2013-05-17 10:27:13 +00:00 |
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timestep.f90
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…
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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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Merged PW and CP versiobs of read_pseudo.f90. A few printouts and checks
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2011-08-07 19:37:01 +00:00 |
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version.f90.in
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changes in version number
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2012-08-29 12:34:41 +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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- adding varaibles to manage band group
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2010-12-28 00:16:27 +00:00 |
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wavefunctions.f90
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Second batch of changes and additions needed for hybrid functionals with
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2011-08-01 09:57:39 +00:00 |
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wrappers.f90
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Added a small C function to do a binary copy of a file and an interface to call it from fortran
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2013-04-07 15:34:07 +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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xc_vdW_DF.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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xml_input.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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xml_io_base.f90
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new hybrid functional gau-pbe is added
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2013-05-07 11:55:59 +00:00 |
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zhpev_drv.f90
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Added ELPA support for complex hermitian matrices
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2013-06-24 06:33:13 +00:00 |
041d970f65