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Author SHA1 Message Date
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
cavazzon c7898d6453 - empty states calculation implemented also for CP 
- some more merging
- some dependency removed
- clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3190 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-22 10:05:15 +00:00
dalcorso c853015e9c In some cases the UPF pseudopotential generated by ncpp2upf was not working 
in the atomic code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3189 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-21 12:33:43 +00:00
giannozz a2f4f2ae95 Fixed compilation problem due to recent changes in module constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3188 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-19 12:50:24 +00:00
sbraccia a3cebe7831 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3187 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-18 20:38:42 +00:00
giannozz a5efdc8810 13.6058 => rytoev 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3186 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-16 10:29:09 +00:00
giannozz e6e461d59d terahertz and au_terahertz merged 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3185 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-16 10:21:05 +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
giannozz c7f3d7ed2b Some cleanup of unit conversion variables (more to come): 
scmass => amu_au , au => autoev


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3183 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-16 10:10:53 +00:00
giannozz 2346fbee95 - since there are two definitions of Ry, they should at least be the same !!! 
- version updated to 3.1.1 (hopefully coming soon to a theater near you)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3182 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-16 07:57:19 +00:00
cavazzon ccd4cabd33 - bug fix, wrong dimension "npwx" read from restart file 
in a parallel run, could cause the code crashing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3181 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-15 16:36:12 +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
sbraccia ca607fd936 Fixed a bug in the code for the calculation of free-energy barriers. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3179 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-15 13:56:16 +00:00
cavazzon 7ebe905935 - bug fix, version 3.1 was not able to restart properly when the 
number of processors were changed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3178 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-14 15:26:29 +00:00
giannozz 31a11bea75 - Electron-phonon symmetrization simplified (but still a mess) 
- default for ngauss1 in el-phon calculation set to simple gaussian
  (ngauss1=0) . There is no reason to use Methfessel-Paxton broadening
  to represent the delta.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3177 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-14 14:15:24 +00:00
sbraccia c9ba9f96b8 Added a routine to remove the total torque acting on the atoms of an isolated 
system. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3176 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-13 18:10:02 +00:00
dalcorso 30e736771d Small bug fix: vanishing components of the starting wavefunctions were not set 
to zero in the spin-orbit case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3175 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-13 15:35:58 +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
giannozz 0c7ec742d5 Harmonization of thresholds for charge density normalization check: 
* 10{^-7} for renormalization/warning
* 10^{-3} for error stop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3172 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-12 10:44:19 +00:00
sbraccia 6e374350a0 Few fixes to make bfgs algorithm compatible with the new restarting procedure. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3171 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-11 22:49:07 +00:00
giannozz 12bf7a9cfc Makefile updated to reflect recent changes in CPV/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3170 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-09 10:14:58 +00:00
dalcorso fbd2274ce0 Added missing bcast. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3169 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 15:44:38 +00:00
giannozz 8b7f998b6d Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3168 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 15:22:22 +00:00
giannozz 26ebf9a197 Some of the data written by PW in the XML file is no longer required 
when reading the file but assigned default values if absent. The data
affected is mainly composed of exotic options (lda_plus_u, kunit, ...)
or by quantities that may not necessarily be present: symmetry, Efermi,
number of atomic wavefunctions, etc.
This allows postprocessing of files produced by CP and by the previous
version. For the same reason the new tag PP_CHECK issues a warning
without stopping.
Broadcasting of t_rev and domag was missing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3167 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 14:52:26 +00:00
giannozz f265ab7ee0 do not crash if new flag PP_CHECK_FILE is not found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3166 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 11:59:40 +00:00
giannozz 16d1197d56 Preprocessing options should be -D__BGL -D__TRUE_BGL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3165 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 08:51:49 +00:00
cavazzon 39a3123bcf - required changes after the cleanups to CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3164 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-07 22:10:23 +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
kkudin 42cd902b4e Fix another nprint_nfi related bug, related to the I/O and MPI stuff. 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3162 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 21:39:51 +00:00
kkudin 05ad0af71a Fixed a bug, CP should not print trajectory information into files just becauseit is the last step. 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3161 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 21:11:31 +00:00
sbraccia de62bd8851 Diagonalization threshold for the first scf iteration performed after the first 
ionic step has been reduced to 1.D-6 (previously was 1.D-5).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3160 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 21:00:40 +00:00
kkudin 279497445b Add nprint_nfi controls, I forgot to commit this file last time. 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3159 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 20:41:34 +00:00
giannozz 37ea526bf0 Added makefile for BG/L, minor changes for Altix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3158 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 16:46:51 +00:00
sbraccia ed1ee9644e Fixed a bug in constrained MD arising from the fact that in CP positions are 
sorted by specie.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3157 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 16:11:35 +00:00
giannozz ff11d52df0 more explicit error messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3156 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 15:42:55 +00:00
dalcorso 57ceb1b802 The augmentation part of the magnetization and the magnetic field screening 
of the D coefficients is not calculated when domag=.false..


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3155 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 15:05:02 +00:00
giannozz 327476c242 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3154 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 14:46:17 +00:00
giannozz cd5cbc537e - do not use "sort -d", it serves no purpose and may confuse some systems 
- update the script for relaese packaging


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3153 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 14:31:46 +00:00
giannozz 576867977f Some compilers may not like a costant string in input format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3152 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 14:27:00 +00:00
dalcorso 43ac7466b7 Bug fix: In particular cases the order of the orbitals was not correct. 
(A. Smogunov and ADC) (Bug found by G. Sclauzero).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3151 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-05 07:49:05 +00:00
sbraccia b7a43ee927 Default value for the number of tetrahedra read from the save file set to 0. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3150 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-01 18:32:42 +00:00
cavazzon f44cd08e1b - cleanups of unused features/source lines/modules 
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
  PW run (at gamma).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-01 10:51:33 +00:00
giannozz 8e8b0617f6 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3148 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-01 09:58:21 +00:00
dalcorso 91f1bf8300 make clean cleans also the VdW directory. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3147 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-01 08:44:40 +00:00
dalcorso 933309ea93 The electric field variables are written in data-file.xml. 
Now punch_plot with plot_num=12 should work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3146 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-29 14:12:55 +00:00
giannozz fabb9ce445 Documentatio updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3145 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-29 09:22:11 +00:00
giannozz debcca94c5 Some compilers do not like the declaration of an external function 
that is not available, even if it is not actually used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3144 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-29 09:20:46 +00:00
giannozz baeea316cf Incorrect calls to "errore" fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3143 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-29 09:18:43 +00:00
dalcorso e9f4d2a610 In a 'bands' calculation, reads the Fermi energy from data-file.xml before 
deleting it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3142 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-29 08:13:39 +00:00