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Author SHA1 Message Date
giannozz ed8de0e611 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3201 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-23 10:32:25 +00:00
sbraccia ffce03b472 Added a new constraint type (bennett projection). Code provided by Guido Roma. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3191 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-22 13:15:32 +00:00
giannozz b06d64603f Documentaion updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3184 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-16 10:11:24 +00:00
sbraccia b236c0cc47 Added a logical flag (remove_rigid_rot) used to remove the total torque acting 
on the system (useful to simulate an isolated system). Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3180 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-15 14:27:14 +00:00
giannozz 54170ef641 Documentation updated (again) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3174 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-13 13:06:57 +00:00
giannozz 8a72497059 Documentation updated - the case 'phonon' is rather weird, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3173 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-13 10:54:47 +00:00
sbraccia 3b9472b1a9 Fixed two bugs (one related to the removal of the prefix.md file, the other to 
the extrapolation of the charge) in the restart procedure of a MD run.
Added a control flag in the restart file used to verify if the file contains
consistent information that can be used for post-processing.
Cleanup of unused features and variables.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3163 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-07 02:01:57 +00:00
giannozz 7e7dc0d1ac Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3139 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-26 14:40:50 +00:00
giannozz 0391d166d6 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3115 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-11 08:07:42 +00:00
giannozz 095d698e4c Documentation update. PLEASE CHECK IF THE CHANGES TO THE SPIN-POLARIZED 
CASES ARE CORRECT. What is the difference between "multiplicity"
and "tot_magnetization", by the way ?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3081 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 09:03:24 +00:00
sbraccia c6d1a11311 Added a specific card to set the collective variables used in meta-dynamics. 
This allowes for the possibility of setting constraints that are not collective
variables. Example and documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-01 01:07:57 +00:00
sbraccia ea0935fb5f Fixed a bug in the definition of the diagonalization thresholds for empty 
states. This bug (introduced at the end of May 2005) was responsible for
somehow wrong results in the case of calculations with many k-points.
Cleanup of diagonalization thresholds: wg_set variable removed and btype array
is now set in sum_band.
Added a logical input variable (diago_full_acc) to decide if the empty states
(defined as states with occupation < 1%) have to be converged at full accuracy
or not. Defaul is .FALSE. (I am not sure this is the best choice, comments
appreciated).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-24 17:32:08 +00:00
sbraccia 463d1d0f03 Cleanup of NEB code. Climbing image implemented also for the string method. 
Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-21 03:44:20 +00:00
giannozz 4874b5476d Documentatoin update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2982 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-30 15:33:38 +00:00
sbraccia 9a2dc6cddf Added an input variable to refold the ionic coordinates into the supercell at 
each step. Fixed a serious bug in overdamped Langevin dynamics.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2967 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-27 21:40:10 +00:00
giannozz 03b571d5b9 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2948 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-23 09:58:10 +00:00
sbraccia ef651ea048 Added the possibility of performing over-damped Langevin dynamics (PW only). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2903 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:31:18 +00:00
giannozz e722b36f5c Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2894 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:09:32 +00:00
sbraccia 265636f53a NEB: documentation and examples updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2859 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-01 19:59:55 +00:00
giannozz 04a397c26a Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2850 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-24 17:36:12 +00:00
giannozz 8eda231bbb - Variable cell: use Cesar Da Silva's version of the damping algorithm 
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
  to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
  unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-01 17:56:16 +00:00
degironc b90b02f52b documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2748 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-31 14:54:33 +00:00
sbraccia 4e04300a3f Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2741 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-28 22:36:47 +00:00
silviu eaad67549e fixed a typo in the documentation. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2733 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-26 23:13:44 +00:00
sbraccia 0155b790f7 Added an input variable to specify the convergence threshold for variable-cell relaxations. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2729 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-25 13:33:56 +00:00
giannozz dce7bf9408 Documentation updated, many misspells corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2687 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-05 10:42:36 +00:00
silviu f04f3ebaf0 documentation update. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2676 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-01 12:21:51 +00:00
silviu f0e32183d1 documentation update for input variable tot_charge [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2674 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-01 09:23:49 +00:00
sbraccia 55d88c8c7f Doc updated. Added a mini howto that explains how to implement additional constrait types. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2635 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-21 20:27:51 +00:00
sbraccia 72fd7625c7 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2606 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-17 21:22:20 +00:00
giannozz 8953ac85e0 Better (?) explanation of atomic position cards 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2599 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-16 12:24:27 +00:00
sbraccia bd5151b0a9 Extensive clean-up and reorganisation of meta-dynamics. The algorithm 
implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 04:22:30 +00:00
umari 0b2ca5b8e0 Added Infos for Berry's phase finite electric field 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2369 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 23:07:42 +00:00
kkudin 9e74e9e881 Renamed input 'nodedir' to 'wfcdir' 
Fixed cases that do not know about 'wfcdir'
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2324 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 20:35:52 +00:00
sbraccia 94305fb9b9 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2323 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 17:57:32 +00:00
kkudin 9ad446ea9e Added an input variable to PWSCF called 'nodedir' 
If absent, it defaults to 'outdir'
Whatever files opened in openfil.f90 will be opened in 'nodedir' (wfc, igk, ...)
Everything else is unaffected
The idea is to make it easier to store large *.wfc files on nodes while keeping
the other files in a central location
The patch is minimally intrusive and only replaces temporarily a variable
in openfil.f90 ( this is an ugly but "clean" hack for now )
Please test if it does what is claimed
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2305 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 00:54:48 +00:00
sbraccia 14cacbea0c Small modifications in the metadynamics algorithm. Doc updated. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2291 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-15 23:27:47 +00:00
giannozz ae33a85fe5 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2289 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-13 13:36:51 +00:00
giannozz 225c370cf2 Minor fixes to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2251 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-03 16:59:15 +00:00
sbraccia 63ff948a7d Constraints reorganised (the indexes have been modified). Doc updated. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2203 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-21 16:36:10 +00:00
sbraccia e567949e11 GUI and documentation updated to reflect the new input. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2201 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 20:54:31 +00:00
sbraccia b0dcf1dfc2 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2188 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 04:04:00 +00:00
giannozz e92e541a47 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2060 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 16:31:17 +00:00
giannozz 5887fd5c82 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2006 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-08 13:54:22 +00:00
sbraccia 592b3642c9 Minor fixes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1985 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-29 21:26:24 +00:00
sbraccia 756170e754 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1942 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 19:02:18 +00:00
giannozz c87f004575 Documentation updates 
Potential mixing (mixing_mode='potential') removed in the preceding commit


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1901 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 17:18:58 +00:00
giannozz f36743b1e1 Doc update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1886 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-20 07:56:33 +00:00
sbraccia 06a69cb956 constraints_module: for constraints on planar angles the target (optional) is the angle (in degrees). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1866 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 23:55:37 +00:00
sbraccia 2792c24779 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1862 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-15 17:21:42 +00:00