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Makefile
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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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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 affecting the "reset bfgs" procedure.
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2004-02-06 11:39:04 +00:00 |
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cell_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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clocks.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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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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The new bfgs minimization scheme is now the default.
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2004-02-09 11:15:33 +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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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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fft_base.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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fft_scalar.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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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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Improved the output in the case of a neb calculation.
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2004-01-23 13:50:19 +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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The new bfgs minimization scheme is now the default.
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2004-02-09 11:15:33 +00:00 |
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io_base.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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io_files.f90
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Documentation updated to reflect merge of Gamma and k-point versions
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2003-12-11 11:10:03 +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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ions_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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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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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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O-sesame
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2003-01-19 21:58:50 +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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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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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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parser.f90
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Function int_to_char moved from miscellany to parser.
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2004-02-02 17:25:03 +00:00 |
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pseudo_types.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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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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Function int_to_char moved from miscellany to parser.
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2004-02-02 17:25:03 +00:00 |
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read_namelists.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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readpseudo.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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recvec.f90
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Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
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2004-01-28 18:14:17 +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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More common modules for grid dimensioning,
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2003-06-24 21:38:49 +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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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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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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wavefunctions.f90
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Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
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2004-01-28 18:14:17 +00:00 |
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