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3061 Commits

Author SHA1 Message Date
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
sbraccia 2a4cb571a4 Makefile updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3114 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 22:22:09 +00:00
sbraccia a9291ba5df Meta-dynamics example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3113 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 18:51:38 +00:00
sbraccia 32728ba4a5 Fixed some bugs in finite-temperature meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3112 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 18:17:56 +00:00
giannozz 34947616c7 Examples updated. In most cases it is just the compilation date, 
File 'environment_variables' reverted to its original form


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3111 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 10:04:11 +00:00
giannozz 8d276bf891 Examples updated. In most cases it is just the compilation date 
(incorrectly reported until yesterday)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3110 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-10 10:00:34 +00:00
dalcorso 567eaf8137 In the spin-orbit case, the magnetization is written on file only 
when calculated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3109 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 14:37:44 +00:00
cavazzon 7f179aeefb - Bug fix, computation of empty states with FPMD 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3108 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 11:28:40 +00:00
giannozz 9bf6f54875 the file containing compilation date is cpver.h, not version.h 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3107 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 07:42:47 +00:00
giannozz 8df281bbb3 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3106 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 07:34:48 +00:00
giannozz d244a22d29 Example 25 updated - PLEASE VERIFY IF RESULTS ARE CORRECT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3105 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-09 07:25:50 +00:00
dalcorso 93a8468342 A transmission example added to example22. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3104 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 15:56:23 +00:00
giannozz b87be3ed71 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3103 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:17:44 +00:00
giannozz f86d2ec8ba Example for autopilot feature added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3102 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:15:22 +00:00
giannozz 9aa1469455 Example for Variable_Cell Simulation added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3101 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 13:07:26 +00:00
giannozz 4ff421dad7 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3100 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 12:35:05 +00:00
giannozz 12fc060361 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3099 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 12:21:21 +00:00
giannozz c3516dfb20 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3098 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 11:35:48 +00:00
cavazzon de6ed09065 - error added when dual /= 4 is specified in FPMD 
- to avoid possible hang when print_clock('fftb') is called
  added a dummy call to start_clock and stop_clock to all proc.
  in parallel case.
- default nomore for system relaxation increased in NEB calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3097 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 11:16:41 +00:00
giannozz ae7fc3cc9c updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3096 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 10:34:42 +00:00
giannozz 3c9e8a89d7 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3095 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 10:14:39 +00:00
giannozz 2f660c1a68 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3094 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:57:18 +00:00
giannozz 2205b4c944 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3093 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:34:11 +00:00
giannozz 92b7a36ee2 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3092 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:25:40 +00:00
giannozz fe1be6f98d updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3091 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 09:15:52 +00:00
degironc f21bdf6d42 close unit after use 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3090 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-08 08:13:09 +00:00
giannozz 6bbf6c973a Example 13 (noncolinear magnetization) updated - PLEASE CHECK IF THE 
RESULTS MAKE SENSE. I changed the smearing in some cases from 'gaussian'
to cold smearing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3089 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 17:02:49 +00:00
degironc f2687e03e6 minor change in the output format for wfc file as required by wannier90 authors. 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3088 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 15:37:56 +00:00
umari 21f0cf5d59 example30 updated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3087 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:05:26 +00:00
umari 444de21689 example29 updated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3086 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:04:19 +00:00
umari 9b05eeaae8 etresh eliminated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3085 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:02:28 +00:00
umari d05cd3ed98 etresh substituted by conv_thr 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3084 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:01:22 +00:00
giannozz 308f8ac999 Incorrect limit for x -> 0 in the calculation of derivatives of spherical 
harmonics could lead to loss of precision in stress calculation (noticed
by Kostya)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3083 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 12:23:15 +00:00
giannozz 72c3d2d060 Bug fix: electron_damping read but not used (courtesy of G. Cantele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3082 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 09:39:55 +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
dalcorso 3d7a49afeb Missing #ifdef __PARA. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3080 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 05:33:43 +00:00
giannozz 9258aa4723 Example 1 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3079 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 17:26:58 +00:00
sbraccia 59fbce102c Minor modifications of the output format. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3078 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 14:37:45 +00:00
sbraccia 3321ad6085 Parallel Davidson is tested only for nbndx > 200. Some additional cleanup. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3077 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 14:33:25 +00:00
dalcorso 0178a96db4 Bug fix: The parallel version of pwcond did not run in some machines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3076 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 13:21:09 +00:00
dalcorso 33a6d3e275 Makefile updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3075 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 08:35:13 +00:00
sbraccia d700f41bde Fixed few additional bugs in the new charge-density routines. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3074 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-04 03:11:57 +00:00
cavazzon 640af0ba30 - conforming other subroutines to new charge density files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3073 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 23:24:31 +00:00
giannozz 3773af5b7d - bug fix: charge density incorrectly read in lsda case 
- io_pot removed, replaced by read_rho, write_rho. It looks like it is
  working but more testing is needed
- Makeifles updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3072 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 21:08:23 +00:00
kkudin e0a7c6f12f Added some missing stuff in the BGL branch. Added a flag TRUE_BGL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3071 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 19:59:34 +00:00
sbraccia d5af9d79f7 Makefiles updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3070 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 14:33:05 +00:00
cavazzon c021112ee3 - Cray XD1 workaround for large communication 
- BGL porting of CP almost complete. New command
  line argument "-ntask_groups" to specify the
  number of task group used in parallelization.
  to generate an executable with BGL extensions,
  in the file make.sys the macro __BGL should
  be specified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3069 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 14:19:57 +00:00
sbraccia 404ba52f8a Added a routine to read the charge density in the xml format. Both read_rho and 
write_rho are in the same module io_rho_xml. These routines are now used in
pw_restart. Beware anomalous behaviours.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3068 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 13:36:18 +00:00
sbraccia c31416066c Parallel Davidson available again. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3067 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-03 02:49:52 +00:00
sbraccia 16b70278c8 Previous fix (reference to nonexistent matrix element) extended to other calls. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3066 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-02 18:43:13 +00:00