f1bd2c49df
- workaround for intel 7.1 , dummy argument to an external subroutine
...
with implicit dimensions ( i.e. a(:,:) ..... CALL sub( a, ... )
replaced with a(:,:) ..... CALL sub( a(1,1), .... ) )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1279 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 12:42:21 +00:00
32502c31bd
Annoying print removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1278 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 12:29:58 +00:00
47cf735973
- fix for intel compiler 7.1 in pstickset arguments
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1277 c92efa57-630b-4861-b058-cf58834340f0
2004-09-14 10:46:01 +00:00
209835b458
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1276 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 17:48:59 +00:00
a616b8289c
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1275 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 17:20:22 +00:00
49b1bf56f5
Missing comma in format
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1274 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 17:17:07 +00:00
9e7148bb03
- output updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1273 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 16:02:42 +00:00
8490f4c372
output updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1272 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 15:50:11 +00:00
eda97ae1b8
- CP main subroutine simplified
...
- removed circular dependency
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1271 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 15:33:03 +00:00
52621d136a
Example 14 (3rd-order) updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1270 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 15:09:50 +00:00
4e539aa517
Obtianed => Obtained
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1269 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 14:02:01 +00:00
423059c9f1
ionode substituted by meta_ionode (this because in neb and smd all images have an ionode,
...
but only one image (the one identified by meta_ionode) can check stop). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1268 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 13:39:54 +00:00
fd492347aa
Small bug-fix and general clean-up of the code.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1267 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 13:36:39 +00:00
8e7efba9cf
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1266 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 12:56:58 +00:00
1f51d2f1c1
Minor output format change (examples updated)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1265 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 12:51:01 +00:00
0b69727134
Small output format change requested by Tone
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1264 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 12:16:13 +00:00
d1a12cc194
PWgui now requires Guib version 0.3 or later
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1263 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 09:01:11 +00:00
05d3d930cb
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1262 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:59:46 +00:00
8f00fd61e4
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1261 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:49:16 +00:00
5e5b2e6139
- same cell dynamics subroutines used in CP and FPMD
...
- input pressure in GPa ( both code )
- Output stress in GPa ( both code )
- Output layout made more similar:
energies, positions, forces, cell
displayed in the same way
- Zero velocities after a restart implemented in CP
- Nose and damped dynamics for cell implemented
in FPMD like in CP
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1260 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:49:06 +00:00
a11390446c
- adding variable U_projector_type
...
- some spelling corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1259 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:45:39 +00:00
0e9d1c8466
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1258 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:42:03 +00:00
664fbccc05
Table's checkbutton didn't display updated text upon
...
variable's value change. Fixed by using -textvariable
option. The method _checkbuttonText not used anymore.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1257 c92efa57-630b-4861-b058-cf58834340f0
2004-09-13 08:41:27 +00:00
cbd3d66e3c
CP: pressure in GPa, not in kbar
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1256 c92efa57-630b-4861-b058-cf58834340f0
2004-09-09 09:34:39 +00:00
10cf0b9f59
moved install/README.install to README.install_old [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1255 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 15:02:59 +00:00
571e653409
reworked manual configuration section [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1254 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 14:57:04 +00:00
3d3434f736
shdep no longer needed, use makedeps.sh for dependencies [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1253 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 13:12:20 +00:00
5077acc6f0
revised and updated to reflect current configure [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1252 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 10:52:44 +00:00
4015f20b78
par2.x => fpmd.x ; update
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1251 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 08:31:21 +00:00
7ae21a832f
Duplicated entries removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1250 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 08:30:12 +00:00
a77634bef9
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1249 c92efa57-630b-4861-b058-cf58834340f0
2004-09-07 15:10:59 +00:00
f38556e04b
File diis_module splitted in three separate files, each containing a module with the same name.
...
Fixed some severe bugs.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1248 c92efa57-630b-4861-b058-cf58834340f0
2004-09-07 15:06:58 +00:00
752a6e0a5b
don't try f77 as f90, won't work anyway [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1247 c92efa57-630b-4861-b058-cf58834340f0
2004-09-07 09:11:57 +00:00
89d2f24ffc
par2.x => fpmd.x
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1246 c92efa57-630b-4861-b058-cf58834340f0
2004-09-07 08:46:58 +00:00
8046a9ea1f
Minor corrections
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1245 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 16:26:43 +00:00
3342f483a9
changed name par2.x to fpmd.x [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1244 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 15:52:02 +00:00
39378ac025
small modifications [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1243 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 15:46:21 +00:00
79da8eb1de
oops..
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1242 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 14:28:41 +00:00
afa2945e40
Removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1241 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 10:20:06 +00:00
b56ca450c4
Added test on dynmat,x
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1240 c92efa57-630b-4861-b058-cf58834340f0
2004-09-06 09:42:17 +00:00
aeb14e6a9c
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1239 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 09:42:35 +00:00
db9ef3f283
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1238 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:36:44 +00:00
c6b9e99b42
- update for PWscf 2.1
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1237 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:31:05 +00:00
6b7d982a23
- update for PWscf 2.1
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1236 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:17:22 +00:00
2b29f2a1fc
- adding support for "intermediate_image"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1235 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:14:22 +00:00
e1875cc341
- adding support for "intermediate_image"
...
- adding support for "CONSTRAINTS" card
- disabling the unused variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1234 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:12:44 +00:00
2151fd3cd3
- adding support for "intermediate_image"
...
- grouping the unused variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1233 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:08:24 +00:00
fcbff7ad1b
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1232 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:01:32 +00:00
21aa836b90
a widgetName proc is now a bit faster
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1231 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 08:01:00 +00:00
e5e4c7127e
the _loadDataCmd command is now evaluated as "eval", the _loadDataCmd cab be now of form "cmd arg arg ..."
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1230 c92efa57-630b-4861-b058-cf58834340f0
2004-09-04 07:58:53 +00:00
cavazzon