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Makefile
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- more mergings between CP and FPMD
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2004-08-27 10:20:42 +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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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +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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Interpolation of the "accepted" bfgs step disabled (not yet safe).
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2004-08-18 10:36:47 +00:00 |
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cell_base.f90
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- same cell dynamics subroutines used in CP and FPMD
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2004-09-13 08:49:06 +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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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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constants.f90
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- same cell dynamics subroutines used in CP and FPMD
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2004-09-13 08:49:06 +00:00 |
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control_flags.f90
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- same cell dynamics subroutines used in CP and FPMD
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2004-09-13 08:49:06 +00:00 |
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cp_emass.f90
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- added module cp_mass (for car-parrinello electronic mass)
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2004-07-15 10:48:54 +00:00 |
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cp_fpmd.f90
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- same cell dynamics subroutines used in CP and FPMD
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2004-09-13 08:49:06 +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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fix for compilation of CP
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2004-06-29 10:13:59 +00:00 |
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fft_base.f90
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- ifort complains about using a data structure from a module
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2004-08-27 10:34:12 +00:00 |
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fft_scalar.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +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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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 mergings between CP and FPMD
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2004-08-27 10:20:42 +00:00 |
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input_parameters.f90
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path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each
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2004-09-15 12:35:54 +00:00 |
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io_base.f90
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new fix for variable tetra
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2004-07-01 15:16:00 +00:00 |
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io_files.f90
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NEB code reorganization. All the routines involved in "path" optimization
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2004-08-18 15:53:01 +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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- same cell dynamics subroutines used in CP and FPMD
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2004-09-13 08:49:06 +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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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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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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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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path_base.f90
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format X => 1X
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2004-09-15 15:38:29 +00:00 |
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path_formats.f90
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path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each
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2004-09-15 12:35:54 +00:00 |
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path_io_routines.f90
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Some "cosmetic" modifications to string method dynamics.
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2004-09-02 13:19:46 +00:00 |
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path_opt_routines.f90
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Minor bugs corrected. C.S.
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2004-08-23 11:15:18 +00:00 |
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path_variables.f90
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path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each
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2004-09-15 12:35:54 +00:00 |
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printout_base.f90
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- more mergings between CP and FPMD
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2004-08-27 10:20:42 +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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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
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read_cards.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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read_namelists.f90
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path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each
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2004-09-15 12:35:54 +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 mergings between CP and FPMD
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2004-08-27 10:20:42 +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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- fix for intel compiler 7.1 in pstickset arguments
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2004-09-14 10:46:01 +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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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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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +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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