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Makefile
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Cleanup of the module containing the routines for constrained dynamics (shake).
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2005-04-25 23:58:26 +00:00 |
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atom.f90
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…
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basic_algebra_routines.f90
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The code which implements the zero temperature string dynamics in pwscf has been rewritten.
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2005-02-01 10:36:23 +00:00 |
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berry_phase.f90
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- small sintax fix
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2005-04-14 21:34:35 +00:00 |
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bfgs_module.f90
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BFGS: the initial step is reduced when the forces are smaller than a given threshold.
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2005-04-20 23:43:15 +00:00 |
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cell_base.f90
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- CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays
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2005-04-14 21:08:53 +00:00 |
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check_stop.f90
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ionode substituted by meta_ionode (this because in neb and smd all images have an ionode,
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2004-09-13 13:39:54 +00:00 |
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clocks.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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constants.f90
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Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented.
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2004-11-26 16:49:02 +00:00 |
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constraints_module.f90
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Fixed a small bug in the constrints on planar angles.
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2005-05-08 18:24:31 +00:00 |
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control_flags.f90
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Fixed a bug in the temperature rescaling (highlighted by Tone).
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2005-04-20 18:46:24 +00:00 |
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descriptors.f90
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…
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electrons_base.f90
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- FPMD/CP90 ionic and electronic nose' thermostat merged
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2005-03-26 15:29:07 +00:00 |
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energies.f90
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- added ensemble dft
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2004-12-21 15:48:19 +00:00 |
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fft_base.f90
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- clean-ups, comments and merging
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2005-04-22 15:23:19 +00:00 |
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fft_scalar.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
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2005-01-07 12:57:41 +00:00 |
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fft_types.f90
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- more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation
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2005-01-15 10:53:46 +00:00 |
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functionals.f90
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- FPMD/CP90 ionic and electronic nose' thermostat merged
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2005-03-26 15:29:07 +00:00 |
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griddim.f90
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- more CP/FPMD merging, clean-ups.
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2005-03-30 18:08:01 +00:00 |
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input_parameters.f90
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Fixed some bugs for the constraint on fixed coordination. Doc updated.
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2005-05-04 14:12:06 +00:00 |
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io_base.f90
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More nameless END MODULE
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2005-03-25 15:51:12 +00:00 |
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io_files.f90
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The file containig broyden's history moved in the scratch dir. The file is
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2005-03-02 12:46:52 +00:00 |
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io_global.f90
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Fixed several bugs in the routines for "path-optimization":
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2004-08-23 06:51:19 +00:00 |
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ions_base.f90
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- FPMD/CP90 ionic and electronic nose' thermostat merged
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2005-03-26 15:29:07 +00:00 |
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kind.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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mp.f90
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- more cpv/fpmd merging
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2005-03-02 10:03:55 +00:00 |
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mp_buffers.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
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2005-01-07 12:57:41 +00:00 |
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mp_global.f90
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Small cleanup. C.S.
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2004-11-03 14:21:36 +00:00 |
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mp_wave.f90
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END MODULE should also contain the name of the module
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2005-03-25 13:29:54 +00:00 |
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parallel_include.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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parallel_types.f90
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More nameless END MODULE
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2005-03-25 15:51:12 +00:00 |
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parameters.f90
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- Nose' chain from K.Kudin added to CVS
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2005-03-15 14:35:47 +00:00 |
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parser.f90
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Various fixes for Mac by AK
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2005-04-13 13:36:49 +00:00 |
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path_base.f90
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Added the possibility of using mass weighted coordinates. Other minor fixes.
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2005-04-27 21:48:39 +00:00 |
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path_formats.f90
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L => L1
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2005-02-10 10:57:56 +00:00 |
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path_io_routines.f90
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Added the possibility of using mass weighted coordinates. Other minor fixes.
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2005-04-27 21:48:39 +00:00 |
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path_opt_routines.f90
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NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations.
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2005-04-16 17:07:39 +00:00 |
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path_reparametrisation.f90
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NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations.
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2005-04-16 17:07:39 +00:00 |
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path_variables.f90
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Added the possibility of using mass weighted coordinates. Other minor fixes.
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2005-04-27 21:48:39 +00:00 |
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printout_base.f90
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- minor bug fix, printing occupation numbers when using pools
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2005-05-10 09:46:49 +00:00 |
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pseudo_types.f90
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The core radii are written in the pseudopotential file and used by the
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2005-02-12 17:08:42 +00:00 |
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pseudodata.f90
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…
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ptoolkit.f90
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Added optimized support for ALTIX machines - contributed by Martin Hilgeman
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2005-01-07 12:57:41 +00:00 |
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read_cards.f90
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Added the possibility of enforcing constraints on the ionic coordination (still exeperimental).
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2005-05-02 23:14:06 +00:00 |
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read_namelists.f90
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Added the possibility of using mass weighted coordinates. Other minor fixes.
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2005-04-27 21:48:39 +00:00 |
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readpseudo.f90
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The core radii are written in the pseudopotential file and used by the
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2005-02-12 17:08:42 +00:00 |
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recvec.f90
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- subroutines formfn, compute_rhops have been made code independent and used
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2005-04-28 15:27:41 +00:00 |
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shmem_include.f90
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…
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sic.f90
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- Nose' chain from K.Kudin added to CVS
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2005-03-15 14:35:47 +00:00 |
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smallbox.f90
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- more CP/FPMD merging, clean-ups.
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2005-03-30 18:08:01 +00:00 |
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splinelib.f90
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…
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stick_base.f90
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- more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation
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2005-01-15 10:53:46 +00:00 |
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supercell.f90
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Various fixes for Mac by AK
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2005-04-13 13:36:49 +00:00 |
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timestep.f90
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- more CP/FPMD merging, clean-ups.
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2005-03-30 18:08:01 +00:00 |
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uspp.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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version.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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wave_base.f90
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- more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation
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2005-01-15 10:53:46 +00:00 |
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wavefunctions.f90
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…
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