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Makefile
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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atom.f90
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Introduced variables for spin-orbit support. Changes on these
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2004-04-30 08:51:31 +00:00 |
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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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- 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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bfgs_module.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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cell_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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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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control_flags.f90
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Cleanup. C.S.
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2005-03-15 09:55:31 +00:00 |
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descriptors.f90
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Unit stdout (set in io_global.f90) is used to write on standard output
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2003-11-04 10:26:03 +00:00 |
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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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- lighter and more robust iotk modules
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2005-01-28 16:24:33 +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 cpv/fpmd merging
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2005-03-02 10:03:55 +00:00 |
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input_parameters.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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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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iotk_base.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
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iotk_external.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
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iotk_interface.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
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iotk_module.f90
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- library update, with workaround for alpha compiler
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2005-03-15 11:10:20 +00:00 |
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iotk_multitype.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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iotk_multitype_character1.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_character2.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_complex1.f90
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- iotk_multitype_complex splitted into two files, to workaround
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2005-03-22 17:16:03 +00:00 |
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iotk_multitype_complex2.f90
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- iotk_multitype_complex splitted into two files, to workaround
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2005-03-22 17:16:03 +00:00 |
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iotk_multitype_integer1.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_integer2.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_logical1.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_logical2.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_real.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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iotk_multitype_real1.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +00:00 |
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iotk_multitype_real2.f90
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- files splitted to speedup compilation
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2005-03-23 15:19:39 +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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Mixing scheme modified in order to conserve the total charge.
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2004-12-21 15:28:01 +00:00 |
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path_base.f90
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Improved version of the Broyden algorithm for path optimisation: some variables useful to understand
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2005-03-30 14:46:16 +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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Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility
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2005-03-09 13:50:01 +00:00 |
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path_opt_routines.f90
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Improved version of the Broyden algorithm for path optimisation: some variables useful to understand
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2005-03-30 14:46:16 +00:00 |
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path_variables.f90
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Improved version of the Broyden algorithm for path optimisation: some variables useful to understand
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2005-03-30 14:46:16 +00:00 |
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printout_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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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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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
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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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- more CP90/FPMD merging
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2005-01-26 10:15:04 +00:00 |
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read_namelists.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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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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- 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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shmem_include.f90
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SAVE attribute added.
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2003-10-21 13:37:54 +00:00 |
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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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Cleanup in CPV: no more SSUM and CSUM
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2004-03-07 16:37:10 +00:00 |
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splinelib.f90
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Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file.
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2004-02-06 11:59:40 +00:00 |
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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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- neb basic routines moved to Modules, to be shared among codes
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2004-03-08 08:43:25 +00:00 |
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timestep.f90
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- more merging CP/FPMD
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2004-11-01 16:43:29 +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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deallocation statements added to CPV
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2004-02-16 09:53:00 +00:00 |
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