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8883 Commits

Author SHA1 Message Date
gborghi 703f80502e fixed a bug in subroutine zrep_matmul_drv, inside 
QE/Modules/ptoolkit.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9251 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 12:57:35 +00:00
dalcorso 6f473f0b5c Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9250 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 08:13:16 +00:00
dalcorso 45ffa4482d Added an example to show the use of symmetry for computing only a 
part of the dynamical matrix in ph.x.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9249 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-02 12:48:33 +00:00
dalcorso af1ea44662 Problem fix: modenum /= 0 was not working any more with some point groups. 
Added an example of recover of ph.x with modenum /= 0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9248 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-31 15:42:56 +00:00
dalcorso a6d9dcea0f make_depend updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9247 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 19:10:11 +00:00
dalcorso 7073169f3a Another small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9246 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 08:11:43 +00:00
dalcorso df2efd733e Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9245 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 07:53:56 +00:00
dalcorso 425620bb80 Gamma/make.depend updated to recent changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9244 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 07:21:56 +00:00
dalcorso f33630f396 Bug fix: sometimes restart with lkpointdir=.false. was not working 
(courtesy of Iurii Timrov).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9243 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 06:48:26 +00:00
dalcorso 54079a4e61 Irreproducible -> irreducible in comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9242 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 15:57:56 +00:00
dalcorso 2466324571 Small correction to comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9241 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 14:24:50 +00:00
dalcorso 3cf985a644 Bug fix: a problem in the band plot for lines passing through points 
with different symmetry.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9240 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 14:13:44 +00:00
dalcorso 33b724aac3 Atomic weights updated to element 109. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9239 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 13:23:05 +00:00
giannozz 5aedeefd40 First batch of changes to make atomic positions in CP and in PW more 
similar: removed redundant variables, notably structures "atom_type"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9238 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 16:00:04 +00:00
ccavazzoni 560d53e316 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9237 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:45:12 +00:00
ccavazzoni 5bd3bac589 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9236 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:44:17 +00:00
ccavazzoni 55990bc1a2 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9235 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:44:01 +00:00
ccavazzoni d32152976f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9234 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:43:44 +00:00
ccavazzoni 0229b041ca - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9233 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:41:07 +00:00
ccavazzoni 79bd936e5f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9232 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:55 +00:00
ccavazzoni 9111e3e510 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9231 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:42 +00:00
ccavazzoni 67f3adb4c8 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9230 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:39:30 +00:00
ccavazzoni 8f45a57cd6 - new ortho row/col communicators to be used 
for lambda/bec linar algebra computations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9229 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:37:23 +00:00
ccavazzoni 4e349ad7b6 - moving modules from PW to Modules in order to be used 
in CP as well.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9228 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:28 +00:00
ccavazzoni 0b568ae27f - moving modules from PW to Modules in order to be used 
in CP as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:10 +00:00
ferretti 1be972be2a documentation about two new input variables in projwfc (lwrite_overlaps, lbonary_data) added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9226 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 08:04:27 +00:00
marsamos 95ffa5a9d7 change in plugin URL accordin to qe-forge indexes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9225 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:49:39 +00:00
marsamos b21ad3e743 close brace missing in INPUT_BANDS.def 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9224 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:20:00 +00:00
marsamos 3b023a87cc plugin version changed to 5.0.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9223 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:09:26 +00:00
giannozz f9a403890f Correction to last commit: rw86 already contains Slater exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9222 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 11:38:17 +00:00
dalcorso 496255951a With verbosity='high', the occupations are printed only when calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9221 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:55:25 +00:00
dceresoli 2c2323f356 Temporary diversion to GIPAW svn trunk. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9220 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:26:54 +00:00
giannozz 0acd87f4bb Comments on some recently added functionals corrected and updated, courtesy 
of Michael Sullivan


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9219 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:02:29 +00:00
giannozz 7edf7c75e1 Added warning about running tests and examples on too meny processors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9218 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 18:59:07 +00:00
giannozz f3aed1e2eb MInor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9217 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 13:42:39 +00:00
ferretti 33a60cec13 added possibility to write the file atomic_proj.xml in binary fmt. AF 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9216 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 12:24:06 +00:00
giannozz 6eac9125c7 Misspell, removed unused routines, variables nax and nas merged 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9215 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 12:23:51 +00:00
giannozz da87922fe9 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9214 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 07:56:29 +00:00
kucukben ce7296448b q_with_l=.true. type of pseudopotentials are also treated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9213 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-23 07:50:09 +00:00
giannozz be3290502c New attempt towards a safer mechanism to produce file version.f90 
The previous one was not working in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9212 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 16:10:47 +00:00
giannozz 7cfc6e68fc make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9211 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:54:45 +00:00
giannozz 43f7159cf1 IBM machines do not like "diff -q" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9210 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:37:00 +00:00
giannozz dad8e861d4 Missing comma in format again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9209 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:24:36 +00:00
giannozz 5cdc1b6ffe Missing comma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9208 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:14:34 +00:00
giannozz f7a9f33a2e integer used as logical: not all compilers like it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9207 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:10:58 +00:00
giannozz 27c3e8f2c7 First cleanup of the stress routine - seems to be ok but please check it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9206 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 12:52:47 +00:00
giannozz 84163ac89a Re-added estimate of spin contamination that had disappeared in the past 
(likely because it was never called). Some cleanup, make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9205 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 10:01:06 +00:00
giannozz 596292a950 Module input_parameters should never be used except when reading data; 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9204 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 09:57:32 +00:00
giannozz c69546aa12 Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9203 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:36:01 +00:00
ccavazzoni 833328bad5 - distribute bec type across processor 
only when memory = 'small'


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9202 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:33:04 +00:00