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Makefile
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META-GGA implemented (by Xiaofei Wang) in the CP code for norm-conserving pseudopotentials only.
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2005-07-13 18:22:42 +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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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 end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:38:45 +00:00 |
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bfgs_module.f90
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Minor modificaions. C.S.
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2005-06-27 20:24:24 +00:00 |
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cell_base.f90
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Added a routine that initialise the cp code (previously done in cpr). This routine is called by
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2005-07-12 20:08:01 +00:00 |
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check_stop.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:38:45 +00:00 |
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clocks.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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coarsegrained_vars.f90
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Fixed some bugs in the code for the computation of free energy barriers.
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2005-06-13 16:36:29 +00:00 |
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constants.f90
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- fpmd2upf made more user friendly
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2005-05-27 13:49:19 +00:00 |
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constraints_module.f90
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Fixed another error in the implementation of SHAKE: masses in hartree are twice the masses in rydberges.
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2005-07-07 19:54:04 +00:00 |
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control_flags.f90
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Added a routine that initialise the cp code (previously done in cpr). This routine is called by
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2005-07-12 20:08:01 +00:00 |
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descriptors.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:38:45 +00:00 |
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electrons_base.f90
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Added a routine that initialise the cp code (previously done in cpr). This routine is called by
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2005-07-12 20:08:01 +00:00 |
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energies.f90
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Added a routine that initialise the cp code (previously done in cpr). This routine is called by
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2005-07-12 20:08:01 +00:00 |
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fft_base.f90
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- clean-ups, comments and merging
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2005-04-22 15:23:19 +00:00 |
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fft_scalar.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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fft_types.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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functionals.f90
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The flag that identifies meta-gga XC is now TPSS (to avoid conflicts
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2005-07-14 20:01:29 +00:00 |
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griddim.f90
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- output format changed to avoid ***
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2005-06-22 08:21:22 +00:00 |
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input_parameters.f90
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by Kostya
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2005-07-05 21:02:48 +00:00 |
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io_base.f90
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Several bugs in third-order derivatives fixed (courtesy of Nicolas
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2005-06-07 14:09:45 +00:00 |
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io_files.f90
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a stupid comma was missing.
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2005-05-18 20:44:10 +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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Added a routine that initialise the cp code (previously done in cpr). This routine is called by
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2005-07-12 20:08:01 +00:00 |
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kind.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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metagga.f90
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Fixed the a bug in the metagga.
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2005-07-13 19:03:32 +00:00 |
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mp.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +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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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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mp_wave.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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parallel_include.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:12:51 +00:00 |
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parallel_types.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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parameters.f90
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- Nose' chain from K.Kudin added to CVS
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2005-03-15 14:35:47 +00:00 |
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parser.f90
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Various fixes for Mac by AK
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2005-04-13 13:36:49 +00:00 |
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path_base.f90
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Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made
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2005-07-16 15:15:33 +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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Removed unnecessary supercell file. NEB does not use pbc.
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2005-07-11 11:10:11 +00:00 |
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path_opt_routines.f90
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Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made
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2005-07-16 15:15:33 +00:00 |
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path_reparametrisation.f90
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Removed unnecessary supercell file. NEB does not use pbc.
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2005-07-11 11:10:11 +00:00 |
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path_variables.f90
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Added the possibility of using mass weighted coordinates. Other minor fixes.
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2005-04-27 21:48:39 +00:00 |
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printout_base.f90
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Added ind_bck array to be used with the CP code. The main purpose is to
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2005-06-21 22:37:33 +00:00 |
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pseudo_types.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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pseudodata.f90
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…
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ptoolkit.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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read_cards.f90
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occupations='from_input' in the noncollinear case.
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2005-07-08 16:29:15 +00:00 |
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read_namelists.f90
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by Kostya
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2005-07-05 21:02:48 +00:00 |
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readpseudo.f90
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- output format changed to avoid ***
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2005-06-22 08:21:22 +00:00 |
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recvec.f90
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- in CP/FPMD added the possibility to specify input with
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2005-06-08 21:30:34 +00:00 |
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shmem_include.f90
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…
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sic.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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smallbox.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +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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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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timestep.f90
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- more CP/FPMD merging, clean-ups.
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2005-03-30 18:08:01 +00:00 |
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uspp.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
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version.f90
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misspells + version number
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2005-03-04 14:19:26 +00:00 |
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wave_base.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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wavefunctions.f90
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last end subroutine --> end subroutine name [Gerardo]
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2005-05-18 14:02:51 +00:00 |
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xml_io_base.f90
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- some changes in restart file to add tags of NEWPUNCH
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2005-07-10 19:58:06 +00:00 |
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