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Makefile
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More PP cleanup
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2004-04-28 10:25:36 +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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NLCC in fhi2upf, T3E compilation problems
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2004-06-16 13:03:28 +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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BFGS: when convergence is achieved a file "old_prefix".hess_out, containing the approximate inverse
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2004-06-23 11:57:16 +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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NEB: 1) a backup copy of the restart file is written at each iteration on the scratch
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2004-05-03 08:48:48 +00:00 |
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control_flags.f90
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Cleanup of the molecular dynamics routines. Some debug messages removed. Some duplicated variables (fixatom and if_pos) removed from pwcom (already present in ions_base). A logical variable lfixatom added in control_flags. The output of a molecular dynamics run has been slightlychanged to be (hopefully) clearer.
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2004-06-11 16:53:16 +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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cleanup
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2004-06-24 10:30:00 +00:00 |
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fft_base.f90
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Direct references to mpif.h replaced by USE parallel_include.
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2004-06-17 09:29:03 +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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Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
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2004-05-17 11:41:42 +00:00 |
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functionals.f90
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Merged noncolinear and colinear symmetries (routines sgama, irrek).
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2004-05-21 16:19:20 +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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First step to calculate all dyn. matrices needed for the entire dispersion
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2004-06-08 16:20:41 +00:00 |
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io_base.f90
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io_base : added read and write of jchi and jjj (ADC)
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2004-06-14 15:22:24 +00:00 |
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io_files.f90
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Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
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2004-05-17 11:41:42 +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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NEB: added the possibility of specifying one or several intermediate images in the input file (see INPUT_PW). Back-compatible with the old input files.
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2004-05-28 15:45:19 +00:00 |
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ions_base.f90
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Modules becmod, rbecmod (one variable each) merged into a single module
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2004-06-12 20:37:01 +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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Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
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2004-05-17 11:41:42 +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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Cleanup. In the dynamics() subroutine some minor modification of the output format.
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2004-06-22 07:21:54 +00:00 |
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neb_variables.f90
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Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
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2004-05-17 11:41:42 +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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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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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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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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Direct references to mpif.h replaced by USE parallel_include.
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2004-06-17 09:29:03 +00:00 |
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read_cards.f90
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More USPP_related variables moved to Modules/uspp.f90
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2004-05-31 17:55:33 +00:00 |
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read_namelists.f90
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First step to calculate all dyn. matrices needed for the entire dispersion
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2004-06-08 16:20:41 +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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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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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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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 |
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