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3061 Commits

Author SHA1 Message Date
sbraccia 48bf8b2f36 Fixed a bug in the restart file for meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2910 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:57:58 +00:00
sbraccia e74cba1152 Fixed a problem related to the way neb code handles files. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2909 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:38:03 +00:00
sbraccia 3e094fa823 Removed debug printout. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2908 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:36:20 +00:00
sbraccia 740141caeb Added a check to verify if the unit is opened. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2907 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:35:10 +00:00
umari a0816968e3 small change in critical case recovery. 
P.U. & I.D.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2906 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-11 20:44:17 +00:00
giannozz 3ba750d9a9 startingwfc='from_file' was yielding 'cannot open connected unit' error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2905 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-11 13:04:51 +00:00
sbraccia 78d1d7ecb7 Bug fix in the BFGS algorithm: the code doesn't loop indefinitely anymore when 
trust_radius gets shorter than the minimum (it simply stops with an error
message).
Default value for trust_radius_min reduced to 1.D-4 bohr.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2904 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:35:47 +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
sbraccia 47d934c1c1 oops, wrong files in the previous commit. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2902 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:27:28 +00:00
sbraccia 6c2c49b4d7 Still on the call to punch: now the save file is written at the end of each 
self-consistency (no matters how the level of I\O is set) and at the end of
the run (in stop_run).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2901 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:06:37 +00:00
cavazzon d77f5709f9 - bug fix in fill_qrl, to be further examined 
- fill_qrl from cplib to pseudopot
- ortho: mxma substituted with dgemm and pmatmul (parallel)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2900 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 16:02:42 +00:00
sbraccia 831001d1b6 oops, punch has not to be called here at convergence. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2899 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:49:13 +00:00
sbraccia 0168638770 Added a call to "punch": this is necessary to restrt from an interrupted run. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2898 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:43:01 +00:00
giannozz d7cf55b9dd Changes for Nec-SX6 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2897 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:20:32 +00:00
giannozz 121ad169e1 Unused variables removed (gave problems with Nec) 
Makefile updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2896 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:19:45 +00:00
giannozz 5e135c2fc6 Makefile update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2895 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:18:15 +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
cavazzon 69dcecd8cf - adding Task Groups fft driver (Blue Gene) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2893 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 09:57:03 +00:00
giannozz 7f8305b218 Nasty bug in Gamma-only stress calculation when lmax=0 
Makefile updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2892 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 18:05:55 +00:00
umari 3dfd7eb4cb variable entrospin is correctely assigned 
However this does not affect previous results

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2891 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:50:57 +00:00
cavazzon 7fc4adf5f7 - oops, syntax error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2890 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:29:54 +00:00
cavazzon fb2757232a - removed circular dependency between fft_base and task_groups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2889 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:28:36 +00:00
giannozz d01938e1a8 Excessive usage of memory fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2888 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 11:18:15 +00:00
dalcorso fd7b9f907e In the LSDA case, projections are now written in two separate files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2887 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:39:00 +00:00
giannozz cf63a9b56f - fix for alpha compilation (and bad check anyway) 
- Makefile updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2886 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:10:06 +00:00
giannozz 4eb458269c - added check on end-of-file when reading atomic data 
- fix for alpha compilation in wave_base


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2885 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:08:58 +00:00
giannozz c52b213c59 Documentation updtae 
configure: option -fpe1 for alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2884 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:07:42 +00:00
cavazzon 354f2f7b4e - task_group was not compiling in scalar build 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2883 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 09:21:16 +00:00
cavazzon 249aaccce6 - more Blue Geen stuff, task groups initialization subroutine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2882 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 09:03:27 +00:00
sbraccia 1e86d9fef7 Cleanup of unused variables. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2881 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 04:00:02 +00:00
sbraccia 9e122fce5c Fixed a small bug in the bfgs algorithm: the memory of the last successeful 
was lost lost in the case of a history reset.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2880 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 02:04:08 +00:00
sbraccia 4ed1de1add Added missing barriers in the automatic test for the parallel diagonaliser: they 
are necessary to syncronise the jobs before measuring the time.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2879 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 23:05:08 +00:00
giannozz 952cccc8ce oops...RRKJ3 format was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2878 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 17:22:55 +00:00
giannozz 7cec110cbd Makefile updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2877 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 14:01:11 +00:00
giannozz 889ed5516a Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2876 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 14:00:34 +00:00
giannozz d245ae9abb functions scan_begin, scan_end must be public 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2875 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 14:00:10 +00:00
giannozz d19f3f10af makefile and module usaghe updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2874 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 13:59:02 +00:00
giannozz 2ecc42bbb4 Makefile and module names updated; format P should be 1P 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2873 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 13:29:01 +00:00
giannozz dda5f85506 More USPP cleanup (or maybe mess-up) and memory reduction 
Only CP compiles right now, the rest is coming soon


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2872 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 13:26:52 +00:00
giannozz 4c174a6787 Memory saving in US PP and small boxes: packed form for more arrays 
PLEASE NOTE: the logic for packed index is as follows everywhere
do i=1,N
   do j=1,i
      ij = (i-1)*i/2 + j
This is equivalent to
ij = 0
do i=1,N
   do j=1,i
      ij = ij + 1
This is not (yet) the same as used in PW, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2871 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 10:15:27 +00:00
giannozz f9143583a4 More pseudopotential cleanup - unexpected side effects are possible 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2870 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 13:31:27 +00:00
giannozz 5a1b63a5d1 Routines for old Vanderbilt format merged - some details still to be fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2869 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 11:12:48 +00:00
giannozz aa7aa03999 - memory usage of arrays qradb, dqrad reduced whenever the maximum number 
of beta functions is smaller than the fixed maimum nbrx
- routines for herman-skillman integration moved together to other
  integration routines in flib/ . We should one day decide which one of
  these routines should be used: they all do basically the same thing
- routine reading ultrasoft PP in the old Vanderbilt format moved to
  Modules/. More USPP cleanup coming soon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2868 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 10:39:38 +00:00
cavazzon c7bd96d697 - changes needed for blue gene porting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2867 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-05 23:02:36 +00:00
dalcorso 2649830a03 Mixing "local-TF" seems to work in the noncollinear/spin-orbit cases. 
Check removed.
Bug fix in the LSDA case.
The exponential of zero is not computed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2866 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-03 15:02:58 +00:00
giannozz 86c64d934a Replaced several allocations with fixed dimensions with dimensions 
calculated at run-time (should save some memory.
DIIS diagonalization disabled


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2865 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-03 14:19:17 +00:00
giannozz e90b3c2658 Replaced several allocations with fixed dimensions with dimensions 
calculated at run-time; combined index instead of two symmetric indices
in some PP arrays. Should save a sizable amount of memory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2864 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-03 14:17:46 +00:00
giannozz e2946207d9 Added variable "nbetam": maximum number of beta functions actually needed. 
Should replace "nbrx" in the dimensioning of variables whenever possible
(i.e. except arrays read from PP files) to save memory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2863 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-03 14:14:47 +00:00
giannozz b7214a5bd4 Do not allocate memory used by variable-cell if doing fixed-cell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2862 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-02 18:25:40 +00:00
sbraccia 0126b93557 Removed obsolescent variables that I forgot in the yesterday's cleanup. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2861 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-02 15:45:57 +00:00