faf6433904
added case ifc7 on linux64 [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1330 c92efa57-630b-4861-b058-cf58834340f0
2004-09-22 14:20:06 +00:00
750cb74acb
Fixed a bug in path optimizations: the case nstep = 0 was ignored.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1328 c92efa57-630b-4861-b058-cf58834340f0
2004-09-21 13:42:51 +00:00
60f6c7f89a
DIIS example disabled (not working)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1327 c92efa57-630b-4861-b058-cf58834340f0
2004-09-21 07:27:22 +00:00
6bee9bc30d
Fixed a bug in a check perfomed when occupations are read from input.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1326 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 11:02:54 +00:00
935473389d
Bad check with fixed occupations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1325 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 10:51:04 +00:00
d81b6a7d3f
adding support for Gaussian cube-file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1324 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 09:17:40 +00:00
012f3bc4fe
updating pwi2xsf.f to support "intermediate_image" in PATH (neb,smd) calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1323 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 08:53:02 +00:00
9b7ec82c2b
chdens can produce "cubefile" format (Gaussian)
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(contributed by Axel Kohlmeyer)
Version 2.1 tagged
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1322 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 08:37:49 +00:00
8559558e01
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1321 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:37:51 +00:00
f6b68b3016
improving nonblocking mechanism (adding "stdout" and "save" subcommands of nonblocking command)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1320 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:28:41 +00:00
51cc5e80a2
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1319 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:24:55 +00:00
af331b0cef
default dir for ::guib::widgets::Entrydirselect is $env(PWD) now
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1318 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:24:32 +00:00
5fd91396bc
- setting temporarily the width of help console to 700 pixels
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(can't get it work via guib.theme)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1317 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:22:54 +00:00
14f2b3e97a
- save and saveAs methods are public now
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- adding "getSelected saveFile" queries
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1316 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:20:03 +00:00
27e86e996f
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1315 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:17:57 +00:00
35f72edfeb
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1314 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:09:28 +00:00
0b6a3e520a
initial version: support for "Run" menubutton
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1313 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:08:34 +00:00
c9575ec77e
adding "PWscf" settings for setting the path of PWscf executables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1312 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:06:49 +00:00
c615d66815
adding "Run" menubutton and associated menus
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1311 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:06:05 +00:00
761e4fdd7a
adding runnable and runnableXC (=runnable+XCRYSDEN) support
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1310 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 07:02:14 +00:00
8d308dacf0
adding pwscf::settings array variables for PWscf executables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1309 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 06:50:16 +00:00
da06dea1f1
adding ::pwscf::run namespace
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1308 c92efa57-630b-4861-b058-cf58834340f0
2004-09-20 06:49:04 +00:00
c19e603b40
example updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1307 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:35:57 +00:00
5cbaab87d3
Other small fix. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1306 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:35:36 +00:00
a4b9f3b7e3
examples updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1305 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:04:44 +00:00
e56014f122
Other minor changes. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1304 c92efa57-630b-4861-b058-cf58834340f0
2004-09-17 06:03:02 +00:00
ece3b573f0
Minor changes. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1303 c92efa57-630b-4861-b058-cf58834340f0
2004-09-16 17:17:53 +00:00
988e7e2dd5
Package script again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1302 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 17:53:05 +00:00
4b2fc106f4
Oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1301 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 17:00:31 +00:00
c2f2ea9c15
updated to new version of configure [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1300 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 16:53:14 +00:00
0a930cec39
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1299 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 16:29:09 +00:00
508cf54cf0
Examples updated (again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1298 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 16:13:53 +00:00
772cb35fce
Packaging script updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1297 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 16:00:49 +00:00
5d30d073d6
format X => 1X
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1296 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:38:29 +00:00
41df5bb309
added info about the ARCH variable in configure [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1295 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:33:16 +00:00
40067ec52d
Other small modifications in the inequivalent points generation. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1294 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:30:27 +00:00
132bb69e8c
added ARCH=xxx option to configure [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1293 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:11:27 +00:00
228e4894d3
minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1292 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 15:07:43 +00:00
a47030ad32
Final (?) documentation changes
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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
f50f901233
path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each
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image (needed for post-processing). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1290 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 12:35:54 +00:00
5ba453a834
Berry Phase in parallel works only along z
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1289 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 12:07:57 +00:00
9b95a37561
Setup: inequivalent k-points not generated only in berry or band-structure calculations. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1288 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 12:06:19 +00:00
eb7a51e62b
ifort 8.1 needs -lpthread to use mkl [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1287 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 09:21:02 +00:00
1e46bb02a6
added mpf90, mpcc for Mac [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1286 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 08:02:26 +00:00
5aa4a480dd
- examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1285 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 07:58:36 +00:00
64fdc25ee9
Raman with finite differences disabled (doesn't work any longer)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1284 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 16:06:30 +00:00
c1a8678e12
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1283 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 15:36:52 +00:00
ad29eabc42
Allocation of evc when starting from atomic wavefunctions modified so that evc contain only the real
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number bands and not all the atomic wfcs (they can be much more than the number of bands).
setup.f90 for collinear and noncollinear case unified.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1282 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 15:25:27 +00:00
65d5619c3b
- bug fix in output format
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1281 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 13:09:01 +00:00
fc3e0e195a
fixed "make clean" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1280 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 12:55:07 +00:00
ballabio