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Makefile
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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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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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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +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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- 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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cglib.f90
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Reduce some communication.
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2006-04-21 00:48:57 +00:00 |
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chargedensity.f90
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- fix for BGL machine, thanks to Costas Bekas
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2006-07-19 11:09:04 +00:00 |
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chargemix.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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chi2.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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compute_fes_grads.f90
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Fixed some bugs in finite-temperature meta-dynamics. C.S.
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2006-05-10 18:17:56 +00:00 |
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compute_scf.f90
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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +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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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +00:00 |
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cp_restart.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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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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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +00:00 |
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cplib_meta.f90
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- more BGL porting
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2006-04-13 21:38:16 +00:00 |
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cpr.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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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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- fix for BGL machine, thanks to Costas Bekas
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2006-07-19 11:09:04 +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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- cleanups of unused features/source lines/modules
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2006-06-01 10:51:33 +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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- static array substituted with dynamic array, to reduce
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2006-03-23 18:00:12 +00:00 |
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eigs0.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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electrons.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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emptystates.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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ensemble_dft.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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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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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +00:00 |
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fft.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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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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fnl.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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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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- 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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fpmdpp.f90
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- fix: syntax error
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2006-07-10 16:57:11 +00:00 |
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fromscra.f90
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- bug fix, wave initialization with force pairing
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2006-07-17 14:10:42 +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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gsmesh.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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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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- 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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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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- empty states calculation implemented also for CP
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2006-06-22 10:05:15 +00:00 |
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init_run.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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inner_loop.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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input.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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ions.f90
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- removed old mpi wrappers reduce.f90, that was used in CP
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2006-03-27 17:01:30 +00:00 |
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ions_positions.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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ksstates.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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macdep.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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main.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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main_loops.f90
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- bug fix, call to memstat with a constant argument instead of a
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2006-07-18 10:33:02 +00:00 |
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mainvar.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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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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- polarization is now written again to file prefix.pol
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2006-04-27 15:50:46 +00:00 |
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move_electrons.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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nl.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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nl_base.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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nlcc.f90
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- bug fix, "kkbeta" mistakenly used in place of "mesh" in non local
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2006-06-30 10:21:18 +00:00 |
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optical.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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ortho.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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ortho_base.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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para.f90
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- conforming other subroutines to new charge density files
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2006-05-03 23:24:31 +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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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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phasefactor.f90
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Workaround for error with Pathscale compiler
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2006-06-29 11:59:01 +00:00 |
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polarization.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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potentials.f90
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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +00:00 |
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print_out.f90
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- clean-ups
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2006-06-26 07:51:38 +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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- bug fix: stress with nlcc
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2006-04-28 15:56:19 +00:00 |
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pseudopot.f90
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- bug fix, "kkbeta" mistakenly used in place of "mesh" in non local
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2006-06-30 10:21:18 +00:00 |
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pseudotab_base.f90
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Some buf fix for the implementation of NEB in the CP code.
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2005-08-24 13:17:28 +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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- write to out.N disabled (can be re-enabled by changing environment.f90)
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2006-04-27 13:53:56 +00:00 |
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read_pseudo.f90
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- bug fix, fpmd wasn't able to manage pseudo with radial grid
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2006-04-09 23:38:56 +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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- 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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restart_sub.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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runcg.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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runcg_ion.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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runcp.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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rundiis.f90
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- bug fix, argument with wrong dimension, found by xlf90.
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2006-07-17 10:16:30 +00:00 |
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runsd.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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smcp.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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smd.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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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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- adding fix for dual /= 4 in fpmd run
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2006-07-27 13:03:52 +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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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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wannier.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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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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- 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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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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- fix for NLCC contribution to forces and stress
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2006-04-18 07:33:11 +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 |
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