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Makefile
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funct.f90 and which_dft moved to Modules/functionals.f90
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2004-04-22 14:28:37 +00:00 |
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basic_algebra_routines.f90
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Tabs
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2004-02-05 17:22:23 +00:00 |
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berry_phase.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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bfgs_module.f90
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Fixed a couple of bugs in the lbfgs algorithm.
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2004-04-14 08:21:40 +00:00 |
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cell_base.f90
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First steps in USPP merge between CP and PW:
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2004-04-13 21:49:51 +00:00 |
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check_stop.f90
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The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable
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2004-04-14 13:48:54 +00:00 |
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clocks.f90
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The array of communicators was non necessary (thanks to SdG): removed everywhere.
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2004-03-24 16:30:44 +00:00 |
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constants.f90
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Added eps16 (1.0D-16) and eps32 (1.0D-32).
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2003-11-05 11:35:48 +00:00 |
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control_flags.f90
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Self interaction correction (SIC)
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2004-04-01 16:30:59 +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 merging, "only" keyword added to many "use"
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2003-07-06 21:47:17 +00:00 |
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energies.f90
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Self interaction correction (SIC)
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2004-04-01 16:30:59 +00:00 |
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fft_base.f90
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The array of communicators was non necessary (thanks to SdG): removed everywhere.
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2004-03-24 16:30:44 +00:00 |
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fft_scalar.f90
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Fix for Altrix FFT
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2004-02-27 09:08:37 +00:00 |
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fft_types.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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formats.f90
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Again an improvement of the optimization procedure in neb calculations:
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2004-04-02 09:45:55 +00:00 |
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functionals.f90
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funct.f90 and which_dft moved to Modules/functionals.f90
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2004-04-22 14:28:37 +00:00 |
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griddim.f90
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More common modules for grid dimensioning,
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2003-06-24 21:38:49 +00:00 |
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input_parameters.f90
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- Changes in FPMD required by SIC implementation
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2004-04-13 22:30:02 +00:00 |
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io_base.f90
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more 0:ndm => 1:ndm
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2004-04-24 11:58:24 +00:00 |
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io_files.f90
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The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable
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2004-04-14 13:48:54 +00:00 |
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io_global.f90
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iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout)
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2003-11-03 18:13:21 +00:00 |
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io_routines.f90
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Cleanup. Fixed some errors in the way nstep_neb and istep_neb were initialized.
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2004-03-26 09:26:11 +00:00 |
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ions_base.f90
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- Changes in FPMD required by SIC implementation
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2004-04-13 22:30:02 +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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minimization_routines.f90
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Again an improvement of the optimization procedure in neb calculations:
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2004-04-02 09:45:55 +00:00 |
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mp.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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mp_buffers.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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mp_global.f90
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The array of communicators was non necessary (thanks to SdG): removed everywhere.
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2004-03-24 16:30:44 +00:00 |
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mp_wave.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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neb_base.f90
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Fixed the bug spotted by Taner Yildirim (PW_FORUM).
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2004-04-22 11:25:14 +00:00 |
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neb_variables.f90
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Again an improvement of the optimization procedure in neb calculations:
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2004-04-02 09:45:55 +00:00 |
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parallel_include.f90
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O-sesame
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2003-01-19 21:58:50 +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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ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
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2004-04-23 17:10:44 +00:00 |
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parser.f90
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Fixed a bug highlighted by P.G. with ifor.
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2004-03-29 09:34:14 +00:00 |
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pseudo_types.f90
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ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
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2004-04-23 17:10:44 +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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Cray compiler directive
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2004-02-05 13:18:10 +00:00 |
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read_cards.f90
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- Changes in FPMD required by SIC implementation
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2004-04-13 22:30:02 +00:00 |
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read_namelists.f90
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- Changes in FPMD required by SIC implementation
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2004-04-13 22:30:02 +00:00 |
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readpseudo.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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recvec.f90
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Derivatives of ylm merged, variable cell works again (maybe).
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2004-04-21 10:33:55 +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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The array of communicators was non necessary (thanks to SdG): removed everywhere.
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2004-03-24 16:30:44 +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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uspp.f90
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First steps in USPP merge between CP and PW:
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2004-04-13 21:49:51 +00:00 |
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version.f90
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Documentation updated, some changes to output in dynamics and in summary
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2004-02-03 12:08:55 +00:00 |
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wave_base.f90
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- More merging between CP and FPMD
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2004-02-29 23:30:07 +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 |
c90e9062bd