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Makefile
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Obsolete file removed
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2007-09-20 08:20:55 +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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More patches from Axel:
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2006-12-14 08:53:47 +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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More patches from Axel:
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2006-12-14 08:53:47 +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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Added new control options for conjugate gradient in cp and
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2007-03-21 23:46:22 +00:00 |
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cg_sub.f90
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Routine inner_loop_cold used also for fermi-dirac smearing,
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2007-09-10 15:36:10 +00:00 |
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cglib.f90
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- changes that depend from the changes in the modules
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2007-08-09 20:49:40 +00:00 |
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chargedensity.f90
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- check on task_group and fpmd (not yet fully implemented)
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2007-10-06 08:23:50 +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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Cleanup. Added a routine to remove the component of a generic vector orthogonal
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2007-03-12 14:15:00 +00:00 |
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compute_scf.f90
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Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1.
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2007-01-20 02:26:49 +00:00 |
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cp_autopilot.f90
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More miscellanous cleanup from Axel:
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2006-12-12 11:02:09 +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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cp_fpmd: do not write info on "grid box" if absent, fixed an error message
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2007-08-29 09:37:52 +00:00 |
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cp_interfaces.f90
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- solved a performance problem in the computation
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2007-06-11 14:07:27 +00:00 |
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cp_restart.f90
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Fixed weird problem with left-handed axis: volume calculated as determinant
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2007-09-05 16:20:34 +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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Removed dependency on mmaxx/ndmx
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2007-09-05 10:53:05 +00:00 |
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cplib_meta.f90
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reduce_io => tksw; unused variable tvlocw removed
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2007-02-22 08:45:23 +00:00 |
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cpr.f90
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- some loop substituted with blas call (DGER)
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2007-09-20 10:17:33 +00:00 |
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cpr_mod.f90
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- unused subroutine removed
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2007-03-05 10:16:05 +00:00 |
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cprstart.f90
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Small fix, 1 taskgroup is same as none ...
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2007-07-26 18:39:33 +00:00 |
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cprsub.f90
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- xlf complains for an array argument passed as vloc(1) to a subroutine
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2007-10-06 09:00:57 +00:00 |
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dealloc.f90
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- clean ups, unused old FPMD subroutines and variables removed
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2006-12-31 11:09:03 +00:00 |
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dforceb.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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efermi.f90
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Small bugs corrected,
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2007-09-13 15:20:43 +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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- cleanups
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2007-08-22 10:22:35 +00:00 |
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electrons.f90
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- changes that depend from the changes in the modules
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2007-08-09 20:49:40 +00:00 |
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emptystates.f90
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- again on ortho_group, small fix in group creation
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2007-08-11 15:48:11 +00:00 |
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ensemble_dft.f90
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- as usual PGI does not catch all the syntax error!?
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2007-04-26 09:42:09 +00:00 |
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entropy.f90
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More patches from Axel:
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2006-12-14 08:53:47 +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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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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fft.f90
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- new macro __LINUX_ESSL added to link essl for linux
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2007-06-12 16:18:37 +00:00 |
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fftdrv.f90
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- tasks group cleanup, removed some redundant arrays to save memory
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2007-09-17 09:42:39 +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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- tasks group cleanup, removed some redundant arrays to save memory
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2007-09-17 09:42:39 +00:00 |
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fpmdpp.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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fromscra.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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geninv.f90
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More cleanup from Axel:
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2006-12-11 10:19:53 +00:00 |
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gradrho.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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gtable.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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guess.f90
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- changes that depend from the changes in the modules
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2007-08-09 20:49:40 +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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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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init_run.f90
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- changes for CP ensemble-dft parallelizatio
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2007-04-26 09:24:37 +00:00 |
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inner_loop.f90
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- changes for CP ensemble-dft parallelizatio
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2007-04-26 09:24:37 +00:00 |
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inner_loop_cold.f90
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Small bugs corrected,
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2007-09-13 15:20:43 +00:00 |
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input.f90
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Now electron_dynamics='cg' works properly.
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2007-09-17 09:04:55 +00:00 |
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ions.f90
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- removed unused subs.
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2007-03-05 18:02:22 +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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- more merging: now there is only one dforce routine.
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2007-02-26 14:48:03 +00:00 |
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main.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +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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- cleanups
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2007-08-22 10:22:35 +00:00 |
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make.depend
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No reason to use pseudopotential arrays starting from 0 instead of 1;
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2007-10-08 07:33:57 +00:00 |
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metaxc.f90
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elimination from CPV/metaxc.f90 of code non-specific parts that have been
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2007-02-14 08:51:32 +00:00 |
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modules.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
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move_electrons.f90
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- unused subroutine removed
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2007-03-05 10:16:05 +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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- cleanups
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2007-08-22 10:22:35 +00:00 |
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nlcc.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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ortho.f90
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- avoid to allocate memory when not necessary
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2007-09-20 15:16:43 +00:00 |
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ortho_base.f90
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- some loop substituted with blas call (DGER)
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2007-09-20 10:17:33 +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 max_second confusion cleaned up. It is still initialized in too
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2007-06-25 13:35:29 +00:00 |
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phasefactor.f90
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- changes for CP ensemble-dft parallelizatio
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2007-04-26 09:24:37 +00:00 |
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polarization.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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potentials.f90
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Obsolete file removed
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2007-09-20 08:20:55 +00:00 |
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pres_ai_mod.f90
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Variables read in module pres_ai_mod have been added to input_parameters:
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2006-12-12 15:35:11 +00:00 |
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print_out.f90
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- removed unused subs.
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2007-03-05 18:02:22 +00:00 |
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problem_size.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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pseudo_base.f90
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- old FPMD pseudo_ncpp type removed and substituted with pseudo_upf.
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2007-10-05 15:34:15 +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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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
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qmatrixd.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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qqberry.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
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read_pseudo.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +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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- fix for LDA+U contribution to the forces
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2007-02-28 17:54:38 +00:00 |
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restart_sub.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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runcp.f90
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- more merging: now there is only one dforce routine.
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2007-02-26 14:48:03 +00:00 |
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smcp.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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smd.f90
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More patches from Axel:
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2006-12-14 08:53:47 +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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More patches from Axel:
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2006-12-14 08:53:47 +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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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +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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Another SX=>sx; misspell; dependencies updated
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2007-02-05 12:42:08 +00:00 |
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vol_clu.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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wannier.f90
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- merging of dforce, dforce_bgl and dforce_field in a single routine
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2007-01-03 09:04:02 +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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Small bugs corrected,
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2007-09-13 15:20:43 +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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- more merging: now there is only one dforce routine.
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2007-02-26 14:48:03 +00:00 |
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wrapper.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
f7e95b2df4