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Makefile
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Old file format and related files deleted, makefiles updated accordingly
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2006-03-23 11:00:52 +00:00 |
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atom.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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autopilot.f90
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Added a new thermostat type (nhptyp=3) with a control array 'nhgrp',
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2006-06-29 22:43:58 +00:00 |
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basic_algebra_routines.f90
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Cleanup. C.S.
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2005-12-21 20:24:16 +00:00 |
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berry_phase.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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bfgs_module.f90
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Few fixes to make bfgs algorithm compatible with the new restarting procedure.
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2006-06-11 22:49:07 +00:00 |
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cell_base.f90
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Minor cleanup of unused variables and of constants
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2006-06-23 13:46:13 +00:00 |
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check_stop.f90
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The check on stop conditions must be done by ionode(s) and not by meta_ionode,
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2006-07-05 21:31:35 +00:00 |
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clocks.f90
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- bux fix in CP, in some particular cases the code was hanging when
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2006-03-29 14:39:06 +00:00 |
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constants.f90
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Minor cleanup of unused variables and of constants
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2006-06-23 13:46:13 +00:00 |
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constraints_module.f90
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Added a new constraint type (bennett projection). Code provided by Guido Roma.
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2006-06-22 13:15:32 +00:00 |
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control_flags.f90
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Added a logical flag (remove_rigid_rot) used to remove the total torque acting
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2006-06-15 14:27:14 +00:00 |
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descriptors.f90
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- FPMD/CP ortho subroutines merged as much as possible.
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2006-01-10 14:04:13 +00:00 |
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electrons_base.f90
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Minor cleanup of unused variables and of constants
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2006-06-23 13:46:13 +00:00 |
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energies.f90
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- some updates about SIC for fpmd calculations
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2005-12-06 14:55:23 +00:00 |
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fft_base.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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fft_scalar.f90
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Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
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2006-06-23 15:47:59 +00:00 |
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fft_types.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +00:00 |
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functionals.f90
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B3LYP -> B3LP otherwise dft parsing find a conflict with LYP .
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2005-12-20 11:38:19 +00:00 |
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griddim.f90
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- important bug fix, core correction in CP was not properly set,
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2006-04-02 21:29:28 +00:00 |
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input_parameters.f90
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Added a new thermostat type (nhptyp=3) with a control array 'nhgrp',
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2006-06-29 22:43:58 +00:00 |
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io_files.f90
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pw2wannier90 changed so as to conform to new definition of wannier.nnkp file.
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2006-03-22 17:13:21 +00:00 |
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io_global.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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ions_base.f90
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Some cleanup of unit conversion variables (more to come):
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2006-06-16 10:10:53 +00:00 |
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ions_nose.f90
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Added a new thermostat type (nhptyp=3) with a control array 'nhgrp',
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2006-06-29 22:43:58 +00:00 |
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kind.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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metadyn_base.f90
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Cleanup of unused variables. C.S.
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2006-06-22 13:21:17 +00:00 |
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metadyn_io.f90
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Cleanup of unused variables. C.S.
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2006-06-22 13:21:17 +00:00 |
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metadyn_vars.f90
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Added a specific card to set the collective variables used in meta-dynamics.
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2006-05-01 01:07:57 +00:00 |
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mp.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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mp_global.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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mp_wave.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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parallel_include.f90
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- fix for serial compilation (MPI_COMM_WORLD not known)
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2006-02-03 09:28:55 +00:00 |
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parallel_types.f90
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- FPMD/CP ortho subroutines merged as much as possible.
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2006-01-10 14:04:13 +00:00 |
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parameters.f90
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Read lloc as well with UPF
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2006-04-27 15:10:17 +00:00 |
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parser.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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path_base.f90
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Cleanup of unused variables. C.S.
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2006-06-22 13:21:17 +00:00 |
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path_formats.f90
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NEB clean-up; fixed some bugs in the CP implementation. C.S.
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2005-09-11 00:50:13 +00:00 |
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path_io_routines.f90
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Some cleanup of unit conversion variables (more to come):
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2006-06-16 10:10:53 +00:00 |
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path_opt_routines.f90
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neb&string: fixed a bug in the broyden algorithm (only for string).
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2006-04-24 13:01:38 +00:00 |
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path_reparametrisation.f90
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neb&string: fixed a bug in the broyden algorithm (only for string).
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2006-04-24 13:01:38 +00:00 |
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path_variables.f90
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Removed unused variable. C.S.
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2006-05-28 13:02:51 +00:00 |
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printout_base.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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pseudo_types.f90
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oops, lloc is NOT written into UPF pseudopotentials...
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2006-04-27 16:19:24 +00:00 |
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pseudodata.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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ptoolkit.f90
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Previous fix (reference to nonexistent matrix element) extended to other calls.
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2006-05-02 18:43:13 +00:00 |
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random_numbers.f90
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Small bug fix.
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2006-07-03 10:06:14 +00:00 |
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read_cards.f90
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Added a new constraint type (bennett projection). Code provided by Guido Roma.
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2006-06-22 13:15:32 +00:00 |
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read_namelists.f90
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Added a new thermostat type (nhptyp=3) with a control array 'nhgrp',
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2006-06-29 22:43:58 +00:00 |
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read_upf.f90
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oops, lloc is NOT written into UPF pseudopotentials...
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2006-04-27 16:19:24 +00:00 |
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read_uspp.f90
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Only meta_ionode writes on stdout. C.S.
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2006-04-24 14:44:58 +00:00 |
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recvec.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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shmem_include.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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sic.f90
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- static array substituted with dynamic array, to reduce
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2006-03-23 18:00:12 +00:00 |
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smallbox.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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splinelib.f90
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Cleanup of NEB code. Climbing image implemented also for the string method.
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2006-04-21 03:44:20 +00:00 |
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stick_base.f90
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- init_pool moved to mp_global (it is now used by CP too)
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2006-03-26 17:14:44 +00:00 |
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task_groups.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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timestep.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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uspp.f90
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- memory usage of arrays qradb, dqrad reduced whenever the maximum number
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2006-03-06 10:39:38 +00:00 |
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version.f90
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- since there are two definitions of Ry, they should at least be the same !!!
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2006-06-16 07:57:19 +00:00 |
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wannier.f90
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small changes to pw -> wannier90
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2006-04-26 07:38:22 +00:00 |
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wave_base.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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wavefunctions.f90
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- cleanups of unused features/source lines/modules
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2006-06-01 10:51:33 +00:00 |
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xml_io_base.f90
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- bug fix / clean-ups contributed by Aandrea Ferretti
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2006-06-30 09:01:55 +00:00 |
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