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Makefile
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First attempt towards a simplification of Makefiles. May or may not work in
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2010-02-08 19:48:43 +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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- a syntax error in a write statement was causing ibm compiler to stop
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2009-12-12 17:18:59 +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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berry_phase.f90
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Axel's patch: removal of unused variables, replacement of variable "index"
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2006-11-27 15:06:51 +00:00 |
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bfgs_module.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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cell_base.f90
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iOne more format increased (was too small for large cells)
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2010-02-17 16:45:43 +00:00 |
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check_stop.f90
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Fix for check_stop (N. Nemec)
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2010-02-09 15:16:28 +00:00 |
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clocks.f90
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just a small output formatting change
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2009-09-09 12:48:26 +00:00 |
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constants.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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constraints_module.f90
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Removing debug edit that slipped in last commit.
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2009-11-10 12:58:00 +00:00 |
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control_flags.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +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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- cleanup
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2008-11-02 16:05:58 +00:00 |
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dspev_drv.f90
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Format "x" not standard, replaced by "1x"
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2009-12-12 09:51:08 +00:00 |
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electrons_base.f90
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Variable 'multiplicity' removed from input
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2009-11-24 09:10:27 +00:00 |
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energies.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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environment.f90
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More initialization cleanup: clock and stack initialization moved into
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2009-11-08 10:11:24 +00:00 |
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error_handler.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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fft_base.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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fft_parallel.f90
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f_defs.h removed, minor updates to the user guide on mixed OpenMP+MPI
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2009-08-02 18:39:48 +00:00 |
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fft_scalar.f90
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More instances of nonstandard forms for "Quantum ESPRESSO"
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2010-01-18 13:46:16 +00:00 |
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fft_types.f90
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- Some update in task groups stuff
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2009-05-29 15:48:39 +00:00 |
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functionals.f90
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Some compilers don't like format specifications without the length
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2010-02-05 16:58:19 +00:00 |
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griddim.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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input_parameters.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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io_files.f90
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- empty states minimization removed from CP,
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2009-11-21 17:14:58 +00:00 |
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io_global.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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ions_base.f90
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Self explaining. (D.C.)
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2010-01-15 20:25:56 +00:00 |
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ions_nose.f90
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Cleanup of fixed parameters - only a few remains in parameters.f90.
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2009-02-19 09:49:49 +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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Added signal processing by RdM. Disabled by default, enabled by option
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2010-02-08 19:25:34 +00:00 |
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metadyn_base.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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metadyn_io.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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metadyn_vars.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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mm_dispersion.f90
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Yet another fix (hopefully the last one) to parallelism in DFT-D.
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2009-10-01 09:01:20 +00:00 |
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mp.f90
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New routine mp_gather_i1
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2010-01-27 17:03:41 +00:00 |
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mp_base.f90
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The pathscale compiler doesn't like routine "synchronize", apparently due
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2009-08-19 20:09:26 +00:00 |
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mp_global.f90
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nproc_image saved on the xml file.
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2009-11-23 08:12:27 +00:00 |
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mp_wave.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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parallel_include.f90
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- compatibility with odd compilers
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2009-08-04 15:11:17 +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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fix read card to distinguish error from end-of-file (N. Nemec)
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2010-02-09 15:16:20 +00:00 |
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path_base.f90
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An additional file is now generated by NEB calculations; it is called
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2009-11-17 10:51:35 +00:00 |
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path_formats.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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path_io_routines.f90
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Format "x" not standard, replaced by "1x"
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2009-12-12 09:51:08 +00:00 |
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path_opt_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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path_reparametrisation.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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path_variables.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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paw_variables.f90
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Last minute fix: precision of radial integrals kicked up a notch,
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2008-05-13 12:20:15 +00:00 |
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printout_base.f90
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Small changes and comment lines to run CP with nimage>1. Grep for
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2008-07-29 02:05:18 +00:00 |
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pseudo_types.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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ptoolkit.f90
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Format "x" not standard, replaced by "1x"
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2009-12-12 09:51:08 +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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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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read_cards.f90
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fix read card to distinguish error from end-of-file (N. Nemec)
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2010-02-09 15:16:20 +00:00 |
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read_namelists.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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read_ncpp.f90
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Misplaced routines re-placed, Makefiles updated:
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2009-09-04 13:40:13 +00:00 |
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read_upf_v1.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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read_upf_v2.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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read_uspp.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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recvec.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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set_signal.f90
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Added signal processing by RdM. Disabled by default, enabled by option
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2010-02-08 19:25:34 +00:00 |
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sic.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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smallbox.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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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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- sticks/pencils distribution report, now display only
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2009-08-05 15:14:15 +00:00 |
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task_groups.f90
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task_groups.f90: src cleanup (N. Nemec)
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2010-02-04 08:26:33 +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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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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upf_to_internal.f90
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Misplaced routines re-placed, Makefiles updated:
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2009-09-04 13:40:13 +00:00 |
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uspp.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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version.f90
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More minor cleanup (this time "harmless", not "harmful"!)
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2009-11-09 18:53:05 +00:00 |
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wannier.f90
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Interface with wannier90 updated to v.1.2
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2010-01-28 20:23:58 +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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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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wavefunctions.f90
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Wavefunctions in pwscf are stored also for the noncollinear case
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2006-11-27 12:47:25 +00:00 |
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wrappers.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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write_upf_v2.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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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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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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Yesterday's commit had a bug that affected NEB. Some cleanup.
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2009-09-27 04:12:20 +00:00 |
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zhpev_drv.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 |
905a09f7bd