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Makefile
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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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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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bfgs_module.f90
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bug-fix: the cell volume omega is defined as positive even when the at(*,*) vectors form a left-handed set. This is the choice made in latgen and needs to be consistently used in bfgs_module as well.
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2011-06-10 08:06:19 +00:00 |
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cell_base.f90
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Small cleanup of the saw function.
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2012-04-14 08:13:58 +00:00 |
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check_stop.f90
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Fixed compilation problem after yesterday commmits, removed some unused
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2010-08-18 07:06:04 +00:00 |
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clocks.f90
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It is safer to remove altogether the write in get_clock, since the
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2012-02-09 15:38:19 +00:00 |
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compute_dipole.f90
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Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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2012-04-16 13:24:39 +00:00 |
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constants.f90
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More conversion cnstants hamronization: uakbar => ry_kbar
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2011-11-26 12:48:06 +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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More removal of obsolete variables
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2012-02-18 14:07:19 +00:00 |
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coulomb_vcut.f90
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Until the day all compilers will have an intrinsic erf that works:
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2010-02-15 17:15:11 +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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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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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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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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error_handler.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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fd_gradient.f90
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Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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2012-04-16 13:24:39 +00:00 |
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fft_base.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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fft_custom.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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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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- removing the dependency of "fft" modules from mp_global,
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2011-02-13 11:04:51 +00:00 |
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fft_scalar.f90
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Ooops...my recent fix for FFT3 was still worng
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2012-03-21 20:22:58 +00:00 |
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fft_types.f90
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- grid data structure merged with the fft data structure.
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2011-07-14 22:14:15 +00:00 |
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funct.f90
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HCTH ad OPTX special cases clearly wrong. The l;atter was not documented
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2012-02-15 12:52:25 +00:00 |
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generate_function.f90
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Small modification of the ENVIRON version of pw. Makov-payne correction in the presence of a dielectric environ.
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2012-04-24 13:46:15 +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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image_io_routines.f90
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Removed redirections of stdout for first image in environment_start,
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2011-02-12 21:09:52 +00:00 |
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input_parameters.f90
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Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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2012-04-16 13:24:39 +00:00 |
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io_files.f90
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Debug line slipped in
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2012-02-13 15:31:35 +00:00 |
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io_global.f90
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Small bug preventing compilation.
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2011-03-04 11:39:55 +00:00 |
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ions_base.f90
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Removed (again) masses in a.u. from global variables. BEWARE: I haven't
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2011-08-31 19:49:28 +00:00 |
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kernel_table.f90
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open_input_file modified to automatically detect xml. There is no nedd
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2011-07-04 15:27:16 +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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update make.depend
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2012-04-04 12:35:19 +00:00 |
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mm_dispersion.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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mp.f90
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The memory distribution has been implemented in the stress
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2012-03-21 11:52:30 +00:00 |
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mp_base.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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mp_global.f90
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The -ndiag 1 or -northo 1 command-line option is no longer ignored by
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2012-04-13 10:55:43 +00:00 |
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mp_image_global_module.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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mp_wave.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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open_close_input_file.f90
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length of read and write lines in open_input_file extended to 512 char, suggestion of Wiriwan Purwanto
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2012-02-15 07:45:09 +00:00 |
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parallel_include.f90
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English grammar in comment
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2012-03-06 09:58:13 +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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Minor cleanup.
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2010-12-29 16:13:41 +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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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +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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substituting the integer array containing the
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2011-07-24 21:56:14 +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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Misc changes to dynamics:
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2011-05-27 18:35:35 +00:00 |
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read_cards.f90
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More removal of obsolete variables
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2012-02-18 14:07:19 +00:00 |
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read_input.f90
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Cleanup of input file opening: removed calls to errore that would have hanged in parallel, temporary input file removed at the end
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2012-02-11 10:54:34 +00:00 |
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read_namelists.f90
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Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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2012-04-16 13:24:39 +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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Internal routines read_something renamed read_upf_something to avoid confusion
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2012-02-13 20:29:47 +00:00 |
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read_uspp.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_xml.f90
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small modif to read_xml.f90 Simone Ziraldo.
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2010-10-26 13:32:31 +00:00 |
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read_xml_cards.f90
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More removal of obsolete variables
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2012-02-18 14:07:19 +00:00 |
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read_xml_fields.f90
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Full LDA+U scheme (with U, J, and other parameters) is implemented
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2012-02-20 11:01:51 +00:00 |
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recvec.f90
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- communicator of the group on which g-vecs are distributed
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2011-01-16 08:46:52 +00:00 |
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recvec_subs.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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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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- communicator of the g-vec group passed as argument
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2011-01-19 22:13:34 +00:00 |
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stick_set.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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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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upf.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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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
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Version number moved close to 5
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2011-12-05 15:09:44 +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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f_link was not pubblic when using -D__ISO_C_BINDING
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2012-02-13 15:23:13 +00:00 |
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write_upf_v2.f90
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bug fixes:
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2011-05-26 11:53:24 +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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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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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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Full LDA+U scheme (with U, J, and other parameters) is implemented
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2012-02-20 11:01:51 +00:00 |
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zhpev_drv.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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