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Author SHA1 Message Date
dalcorso 2b20aaa3e2 Bug fix: the fractional translations read by read_file where wrong in some 
cases. (Problem found by G. Sclauzero)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3141 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-28 18:14:13 +00:00
sbraccia fe054738e7 Removed unused variable. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3140 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-28 13:02:51 +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 a8b6cbf0d0 GUI for atromic code dl1.x updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3138 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-26 13:50:32 +00:00
giannozz 7aec5da05b Missing routines added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3137 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-26 09:36:24 +00:00
giannozz c5ed35fc01 SGI + SCSL works, error message removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3136 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-26 07:49:10 +00:00
giannozz 16be921f43 f90 syntax instead of machine-dependent syntax for array initialization: 
array = (\ .. \), not [ .. ]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3135 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-25 15:42:00 +00:00
kokalj f79f80406b synchronizing PWgui modules with QE-3.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3134 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-23 16:52:24 +00:00
kokalj 8772499ea1 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3133 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-23 16:42:44 +00:00
dalcorso b20c87cc98 Clean-up of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3132 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-19 15:21:27 +00:00
giannozz 8cf83c1111 Documentation updated with the very latest ifort bugs ! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3131 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 18:54:30 +00:00
giannozz 9862fe81d8 documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3130 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 16:10:12 +00:00
giannozz 3ee41c0115 Various fixes for compilation on Alphas (courtesy of Giovanni Cantele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3129 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 16:09:47 +00:00
giannozz 8e09a598e1 Test with Bessel functions seems to work in all cases 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3128 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-18 13:46:08 +00:00
kkudin 98fdccd92f Converted "local" variables with uncertain dimensions into allocatable. Please 
try to do such a conversion whenever you see such cases since they often cause
bizzare problems that are hard to pinpoint.
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3127 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-17 22:13:40 +00:00
giannozz 1c7651c343 - added test in a spherical bessel function basis sets, not yet finished 
- fixed a weird problem that showed up only with the above test:
  the D_lm coefficients of the PP were not initialized for the spin-down
  (is=2) component in the lsda case for non-US PP in separable form
  (pseudotype=2). How the correct result was obtained anyway is something
  I still don't understand. Now the D_lm coefficients are always initialized
  in newd_at, where the screening term is calculated
- some cleanup here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3126 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-17 16:16:55 +00:00
kkudin dfe893b58d Missing electrons_base.o 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3125 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-16 21:06:38 +00:00
giannozz 2f35657648 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3123 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-15 08:18:21 +00:00
dalcorso 715333e7ce Introduced the possibility to generate a grid of 2D k-points. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3122 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-15 08:05:55 +00:00
dalcorso 269425ee76 Small change: stdout used everywhere in pwcond. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3121 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-15 07:57:15 +00:00
giannozz 19b55af239 Tag: QE-3-1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3120 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-12 15:43:11 +00:00
giannozz 4f074a72ec The check for the presence of charge density file 
should be done on one processor only


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3119 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-12 15:01:32 +00:00
giannozz 2682bb6c6a documentataion updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3118 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-12 10:06:25 +00:00
sbraccia e5fc9f1c9b Added an example of neb calculation done with cp.x. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3117 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-11 18:48:53 +00:00
sbraccia 70b3f57c64 Check on zero linear momentum not done in case of Langevin dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3116 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-11 13:49:49 +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
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