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Makefile
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Autopilot patch from Yonas Abraham
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2006-10-09 17:07:23 +00:00 |
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adjef.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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atoms_type.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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berryion.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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bessel.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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bforceion.f90
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Just added some comments
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2005-10-25 21:41:44 +00:00 |
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brillouin.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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cg.f90
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- removed the spin dimension from wave function in fpmd routines.
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2006-07-17 09:15:34 +00:00 |
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cg_sub.f90
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Bug corrected in cg_sub
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2006-09-16 15:32:46 +00:00 |
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cglib.f90
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Added two new options:l_blockocc and n_blockocc
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2006-09-14 16:33:24 +00:00 |
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chargedensity.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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chargemix.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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chi2.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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compute_fes_grads.f90
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Clean-up of routines used for meta-dynamics and for the calculation of
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2006-09-12 18:28:57 +00:00 |
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compute_scf.f90
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Clean-up of routines used for meta-dynamics and for the calculation of
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2006-09-12 18:28:57 +00:00 |
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cp_autopilot.f90
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Autopilot patch from Yonas Abraham
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2006-10-09 17:07:23 +00:00 |
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cp_emass.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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cp_fpmd.f90
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Shorthand for Rydberg is Ry, not ryd
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2006-10-23 12:32:54 +00:00 |
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cp_interfaces.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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cp_restart.f90
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- Change in the restart layout!
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2006-10-19 16:58:32 +00:00 |
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cp_version.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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cplib.f90
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- restart dir is now created at the beginning of the run
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2006-09-19 10:52:47 +00:00 |
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cplib_meta.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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cpr.f90
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Autopilot patch from Yonas Abraham
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2006-10-09 17:07:23 +00:00 |
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cpr_mod.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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cprstart.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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cprsub.f90
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- again projections on atomic states.
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2006-08-29 09:40:12 +00:00 |
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dealloc.f90
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- empty states calculation implemented also for CP
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2006-06-22 10:05:15 +00:00 |
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dforceb.f90
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Just added some comments
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2005-10-25 21:41:44 +00:00 |
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diis.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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efermi.f90
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variable entrospin is correctely assigned
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2006-03-08 16:50:57 +00:00 |
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efield.f90
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Unused variables removed
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2006-10-03 23:47:00 +00:00 |
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eigs0.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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electrons.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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emptystates.f90
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- again projections on atomic states.
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2006-08-29 09:40:12 +00:00 |
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ensemble_dft.f90
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Added two new options:l_blockocc and n_blockocc
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2006-09-14 16:33:24 +00:00 |
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entropy.f90
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"enthropy" => "entropy" !
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2005-10-19 13:57:54 +00:00 |
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environment.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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exch_corr.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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fft.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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fftdrv.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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forceconv.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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forces.f90
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- again projections on atomic states.
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2006-08-29 09:40:12 +00:00 |
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fpmdpp.f90
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getenv replaced by wrapper get_env, preprocessed only in a single file
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2006-10-11 14:42:42 +00:00 |
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fromscra.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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geninv.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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greenf.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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gtable.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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guess.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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indices.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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init.f90
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- confusing scradir substituted everywhere with outdir,
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2006-08-12 12:27:56 +00:00 |
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init_run.f90
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- ortho rewritten to use distributed matrixes in the iteration cycle.
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2006-10-16 20:50:48 +00:00 |
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inner_loop.f90
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Bug eliminated inside inner cycle,
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2006-10-24 17:42:31 +00:00 |
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input.f90
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Added two new options:l_blockocc and n_blockocc
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2006-09-14 16:33:24 +00:00 |
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ions.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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ions_positions.f90
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Clean-up of routines used for meta-dynamics and for the calculation of
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2006-09-12 18:28:57 +00:00 |
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ksstates.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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main.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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main_loops.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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mainvar.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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make.depend
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Autopilot patch from Yonas Abraham
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2006-10-09 17:07:23 +00:00 |
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metaxc.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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modules.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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move_electrons.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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nl.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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nl_base.f90
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- bug fix in sub nlsm1.
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2006-09-07 19:36:27 +00:00 |
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nlcc.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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optical.f90
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Fixed factor 10 error in Debye iintroduced by recent cleanup of constants
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2006-09-07 13:04:29 +00:00 |
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ortho.f90
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- ortho rewritten to use distributed matrixes in the iteration cycle.
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2006-10-16 20:50:48 +00:00 |
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ortho_base.f90
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- ortho rewritten to use distributed matrixes in the iteration cycle.
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2006-10-16 20:50:48 +00:00 |
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para.f90
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- confusing scradir substituted everywhere with outdir,
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2006-08-12 12:27:56 +00:00 |
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path_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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periodic.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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phasefactor.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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polarization.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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potentials.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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print_out.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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problem_size.f90
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- empty states calculation implemented also for CP
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2006-06-22 10:05:15 +00:00 |
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pseudo_base.f90
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- new file cp_interfaces.f90 containing the interfaces
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2006-07-28 10:43:10 +00:00 |
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pseudopot.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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pseudopot_sub.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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qmatrixd.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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qqberry.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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read_pseudo.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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redis.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
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restart.f90
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Autopilot patch from Yonas Abraham
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2006-10-09 17:07:23 +00:00 |
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restart_sub.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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runcg.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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runcg_ion.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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runcp.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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rundiis.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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runsd.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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smcp.f90
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Cleanup in constants: factem => 1/k_boltzmann
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2006-09-12 17:11:36 +00:00 |
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smd.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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smd_modules.f90
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- bug fix, SM dynamics was crashing under some combination of input
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2006-03-30 19:43:51 +00:00 |
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smlam.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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spharmonic.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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spline.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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stop_run.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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stress.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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turbo.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
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util.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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vanderwaals.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
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wannier.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
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wannier_base.f90
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Wannier functions were not printed when requested. Cleanup of wannier related
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2006-03-28 04:02:36 +00:00 |
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wave.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
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wave_types.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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waveinit.f90
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- more CP/FPMD merging
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2005-09-15 16:51:35 +00:00 |
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wf.f90
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- again projections on atomic states.
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2006-08-29 09:40:12 +00:00 |
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wrapper.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
257451b93b