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Makefile
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*** empty log message ***
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2005-03-09 09:14:07 +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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- more cpv/fpmd merging
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2005-03-02 10:03:55 +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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Typo fixed.
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2005-02-16 08:44:49 +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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- more cpv/fpmd merging
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2005-03-02 10:03:55 +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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path_formats.f90 => path_formats.o
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2004-11-10 09:51:14 +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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NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has
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2005-02-25 14:51:41 +00:00 |
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io_base.f90
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iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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2004-12-10 15:20:46 +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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- 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_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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iotk_external.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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iotk_interface.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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iotk_module.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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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_character.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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iotk_multitype_complex.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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iotk_multitype_integer.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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iotk_multitype_logical.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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iotk_multitype_real.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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kind.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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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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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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parallel_include.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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parallel_types.f90
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More merging: modules energies and control_flags of FPMD and CPV
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2003-06-09 21:27:20 +00:00 |
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parameters.f90
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unnecessary change in parameters removed
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2004-05-31 16:22:25 +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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Fixed a bug in the freezing procedure (spotted by G.Fratesi). C.S.
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2005-03-10 14:22:37 +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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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_variables.f90
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NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has
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2005-02-25 14:51:41 +00:00 |
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printout_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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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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- more cpv/fpmd merging
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2005-03-02 10:03:55 +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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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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No need to have a spin index in dvan
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2004-06-22 08:03:59 +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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