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Makefile
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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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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 CP90/FPMD merging
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2005-01-26 10:15:04 +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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Cleanup. C.S.
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2004-11-16 14:44:52 +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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Small speed-up of the first diagonalisation (this at each ionic step).
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2005-02-11 13:06:08 +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 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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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 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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input_parameters.f90
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Fixed other problems related to the image-parallelisation of NEB and SMD.
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2005-02-06 11:04:03 +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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Added some input/ouput files used by PWCOND
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2005-01-28 15:40:48 +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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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_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 other problems related to the image-parallelisation of NEB and SMD.
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2005-02-06 11:04:03 +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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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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path_opt_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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path_variables.f90
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oops ...
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2005-02-06 11:05:43 +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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Reading of a spin-orbit (UPF?) pseudopotential written by the atomic code.
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2004-04-30 13:16:03 +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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Fixed other problems related to the image-parallelisation of NEB and SMD.
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2005-02-06 11:04:03 +00:00 |
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readpseudo.f90
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Functions "capital" and "matches" taken out of module "parser"
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2004-05-19 16:56:56 +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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Misc. cleanup; a few redundant routines moved to flib;
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2004-07-02 16:24:48 +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 |
059ffd302b