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26 Commits

Author SHA1 Message Date
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
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
giannozz ae33a85fe5 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2289 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-13 13:36:51 +00:00
giannozz 8deda72078 Various updates to dcumentation 
INPUT_RAM removed: refers to an obsolete code
iotk_manual.txt removed: iotk has its own documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2141 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 15:11:00 +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 7bb8f00da4 Misc doc updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1784 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-10 16:18:58 +00:00
giannozz c0dc0fc3a2 Bad default for relativistic/nonrelativistic atomic calculation 
Misc documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-03 09:07:42 +00:00
degironc 3c3dc8f611 a FORALL statement replaced with a do/enddo. 
code was craching with ifc 7.0
 stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1602 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 09:21:09 +00:00
degironc 0d14acc06d When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools 
routine dyndiag was actually computing the complex conjugate of
     the dynamical matrix. Eigenvectors were therefore wrong, while
     eigenvalues were fine.  Found by  Nicolas Mounet


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1581 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-27 10:35:05 +00:00
giannozz 2e578b16b1 Raman with finite differences should work again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1555 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-12 14:19:42 +00:00
giannozz 5aaee97e11 Very serious bug in variable-cell dynamics and optimization: 
some variables were not broadcast, parallel case not working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1513 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-17 15:43:57 +00:00
giannozz 8eb1a83d46 Berry phase calculation in parallel should have been disabled 
(but actually it wasn't, due to a bad check)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1512 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-16 16:58:48 +00:00
giannozz 62b462d62c Small bug in readfile_config when restarting without a "*.save" file 
(courtesy of Fernando Reboredo)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1510 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 16:18:42 +00:00
giannozz 69be49757b Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1490 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-01 14:04:14 +00:00
giannozz 6b6df612dd Memory leak in Raman code fixed 
TODO list updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1455 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-18 14:47:19 +00:00
giannozz 1104a4b9b3 More small Makefile fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1437 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-10 09:54:33 +00:00
giannozz 45bd12314d vc-relax was not working: variables lmd and ldamped not set (PC) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1418 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-03 17:48:47 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
profeta 68cdda8d72 Add input array rc in efg.x to specify the radius of the augmentation region 
Add two variable in atomwfc%label : rc and nrc for the augmentation radius and
its indice in r() array
Correct a Bug when an atom has no non-local part in init_paw_1
(forgot to commit)
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1370 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-10 16:22:05 +00:00
giannozz 358bdea756 Sun compilation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1356 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:04:25 +00:00
giannozz 38f4b15b39 More documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1353 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 17:38:01 +00:00
giannozz 17c3a948ad PBC used in "cubefile" format (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1345 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 14:27:12 +00:00
giannozz 7277dcd9cc ZZ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1334 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:21:05 +00:00
giannozz 7ba66508fe Misc. Alpha compilation errors and warning (courtesy of G. Cantele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1333 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-23 14:11:33 +00:00
giannozz a47030ad32 Final (?) documentation changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1291 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 14:22:51 +00:00
giannozz f17501572d Support for mac-osx added (contributed by Pascal Thibaudeau) 
Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-09 16:35:51 +00:00