.. |
Makefile
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- Nose' chain from K.Kudin added to CVS
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2005-03-15 14:35:47 +00:00 |
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 |
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 |
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 |
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 |
cell_base.f90
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- fix of an odd sintax construct pointed out by alpha compiler
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2005-03-14 17:03:35 +00:00 |
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 |
clocks.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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 |
control_flags.f90
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Cleanup. C.S.
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2005-03-15 09:55:31 +00:00 |
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 |
electrons_base.f90
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- fix of an odd sintax construct pointed out by alpha compiler
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2005-03-14 17:03:35 +00:00 |
energies.f90
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- added ensemble dft
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2004-12-21 15:48:19 +00:00 |
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 |
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 |
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 |
functionals.f90
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path_formats.f90 => path_formats.o
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2004-11-10 09:51:14 +00:00 |
griddim.f90
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- more cpv/fpmd merging
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2005-03-02 10:03:55 +00:00 |
input_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 |
io_base.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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 |
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 |
ions_base.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 |
iotk_base.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
iotk_external.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
iotk_interface.f90
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- iotk update
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2005-03-18 16:22:48 +00:00 |
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 |
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 |
iotk_multitype_character.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
iotk_multitype_complex.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
iotk_multitype_integer1.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
iotk_multitype_integer2.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
iotk_multitype_logical.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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 |
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 |
mp.f90
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- more cpv/fpmd merging
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2005-03-02 10:03:55 +00:00 |
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 |
mp_global.f90
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Small cleanup. C.S.
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2004-11-03 14:21:36 +00:00 |
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 |
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 |
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 |
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 |
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 |
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 |
path_formats.f90
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L => L1
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2005-02-10 10:57:56 +00:00 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
read_cards.f90
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- more CP90/FPMD merging
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2005-01-26 10:15:04 +00:00 |
read_namelists.f90
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Introduced some experimental constraints on the magnetization.
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2005-03-18 10:42:56 +00:00 |
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 |
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 |
shmem_include.f90
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SAVE attribute added.
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2003-10-21 13:37:54 +00:00 |
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 |
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 |
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 |
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 |
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 |
timestep.f90
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- more merging CP/FPMD
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2004-11-01 16:43:29 +00:00 |
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 |
version.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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 |
wavefunctions.f90
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deallocation statements added to CPV
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2004-02-16 09:53:00 +00:00 |