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1826 Commits

Author SHA1 Message Date
cavazzon f98847f085 - subroutines formfn, compute_rhops have been made code independent and used 
by both CP and FPMD
- Now FPMD and CP use the same random wave functions initialization,
  which is also independent from the number of processors,
  very useful for debugging.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1836 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-28 15:27:41 +00:00
sbraccia 33156ffb70 Removed unnecessary dependencies and fixed a bug spotted by Axel Kohlmeyer. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1835 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-27 21:56:55 +00:00
sbraccia 17ab30a094 Added the possibility of using mass weighted coordinates. Other minor fixes. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1834 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-27 21:48:39 +00:00
sbraccia 1b7e9d7756 The module containing the variables and the methods for shake is now fully 
independent from the other modules (except than kinds, constants, io_global).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1833 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-26 12:58:49 +00:00
sbraccia 3b309d840d Cleanup of the module containing the routines for constrained dynamics (shake). 
Now it is PW independent. Constraints on planar and dihedral angles to be implemented.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1832 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:58:26 +00:00
sbraccia e0f5a55ae7 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1831 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:54:23 +00:00
sbraccia 6de8ce365f Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1830 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 18:18:21 +00:00
cavazzon 193516156e - clean-ups, comments and merging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1829 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-22 15:23:19 +00:00
sbraccia e1412a35e0 Array rhoc was not allocated but appears in the list of arguments of vofrho. 
Dummy allocation added.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1828 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 21:55:46 +00:00
giannozz 293aceaa5f uffa... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1827 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 14:58:35 +00:00
giannozz b367305c1c oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1826 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 14:38:11 +00:00
giannozz 7de4ac5c64 More minor changes to restart, cpu time printout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1825 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 14:37:21 +00:00
giannozz d14d877a48 Less buggy Raman restart - not yet final 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1824 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 12:41:18 +00:00
sbraccia 3093b314e1 BFGS: the initial step is reduced when the forces are smaller than a given threshold. 
The linear scaling algorithm has been removed (never used and bad performance) allowing for
a considerable clean up of the module.
A new Pulay mixing has been added on top of the BFGS scheme which improves (sometimes considerably)
the performace of the relaxation (similar to the GDIIS). It is activated by setting bfgs_ndim (default is 1
which corresponds to no Pulay mixing). The algorithm has to be tested against difficoult problems.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1823 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 23:43:15 +00:00
sbraccia 0053815f14 Fixed a bug in the temperature rescaling (highlighted by Tone). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1822 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 18:46:24 +00:00
giannozz 9dc94c8315 oops 2... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1821 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:31:14 +00:00
giannozz 8254746562 oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1820 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:29:09 +00:00
giannozz fe1f888e42 Minor fixes to have phonon restart in a Raman calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1819 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:27:14 +00:00
sbraccia d1d21cdf00 Small fix. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1818 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 14:26:40 +00:00
giannozz 109c19d384 Cleanup of unused functions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1817 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 07:32:54 +00:00
sbraccia c6815917e3 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1816 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 00:56:52 +00:00
giannozz def35656c0 Some cleanup (delta_e does only what is useful and where it is useful) 
minor fixes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1815 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 14:18:34 +00:00
giannozz a1fd63174a - Check on consistency of input flags 
- Raman tensor in A^2


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1814 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 10:45:36 +00:00
sbraccia 653d91bf20 iotk directory was not added to the archive. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1813 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 21:08:44 +00:00
giannozz 4a81ed2cdc Check for negative frequencies added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1812 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 16:44:03 +00:00
degironc b257686526 PW/mix_rho.f90: bug in file opening fixed (thanks to G.Balducci) 
PW/Makefile: useless reference to pw_restart.o removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1811 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 07:23:52 +00:00
sbraccia 5ce7ef07c0 NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations. 
Added the possibility of doing the string dynamics in real space (the original recipe).
The Fourier representation of the path is switched on by setting the logical input variable "use_fourier".
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1810 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-16 17:07:39 +00:00
sbraccia f4ba4568d1 BLAS level 1 replaced by BLAS level 2. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1809 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:19:44 +00:00
sbraccia 71ff0f5039 cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1808 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:17:35 +00:00
giannozz f9b268d677 Raman working again -mMiscellaneous cleanup and attempts to speed yp 
things a bit and to reduce memory usage - beware unexpected side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1807 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 15:43:33 +00:00
giannozz cd2369d6b2 Misleading comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1806 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 13:10:46 +00:00
giannozz 8056916415 Recently introduced bug fixed (CS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1805 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 07:03:10 +00:00
cavazzon c2c96bfb8a - workaround for a bug in intel compiler (Build 20050203), 
it hangs parsing some FORMAT line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1804 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 22:21:42 +00:00
cavazzon f6d407e623 - variable nh "used" two time, this make alpha compiler complaining 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1803 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:48:16 +00:00
cavazzon ff970e238e - small sintax fix 
NOTE: to include the iotk library in your working
  copy of espresso, you have to issue an update -d
  followed by a make clean and a configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1802 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:34:35 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
ballabio 807c017e63 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1799 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:30:26 +00:00
giannozz 9102678f34 - force starting charge to be nonnegative 
- modified variable-cell dynamics by Cesar da Silva (change if (.false.)
  to if(.true.) in line 823 to enable it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1798 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:06:22 +00:00
giannozz d450333ead Various fixes for Mac by AK 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1797 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 13:36:49 +00:00
giannozz 7d388c610e No reason to stick to formatted read in atomic code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1796 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 12:50:03 +00:00
degironc 536ea2840f comments (lines beginning by "#") are allowed while reading an input card 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1795 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 10:44:37 +00:00
degironc a07253c23e noncolin variable was not properly included 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1794 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 10:43:25 +00:00
giannozz dc4310ea33 minor changes to some scripts 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1793 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 10:14:31 +00:00
dalcorso d5d8d3a902 These programs do not support the noncollinear version yet. Added a 
check for this case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1792 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 09:31:59 +00:00
giannozz 05bf7a1f98 Nec updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1791 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 18:01:12 +00:00
giannozz fe54f5aca9 Misc doc updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1790 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 18:00:01 +00:00
giannozz ebdd00b12a Incorrect conversion (amesh set to wrng value) in some cases 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1789 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 17:02:14 +00:00
giannozz 50639d1aae NEC doesn't like ampersand at column 73 in f77 files ... (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1788 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 07:38:19 +00:00
giannozz e93d9f3ee8 Doc updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1787 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-11 19:05:10 +00:00
giannozz de063ad86a Forces with core correction were wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1786 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-11 09:17:34 +00:00