dalcorso
ccf7f38cef
The atomic code should now run on parallel machines or multi core processors.
...
(No real parallelism implemented, so only one processor should be used.
More processors will not harm, but they do all the same calculation).
Changes:
mpi initialized and closed.
only ionode writes the output files.
input variables are read by ionode and broadcasted.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3983 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 09:49:04 +00:00
ceresoli
05bb23e2ce
Added gipaw target to the Makefile. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3926 c92efa57-630b-4861-b058-cf58834340f0
2007-04-28 14:28:54 +00:00
giannozz
d654a566a7
Compilation of VIB removed from Makefile. TODO updated.
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configure updated following Axel's suggestion on semi-static linking
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3799 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 12:44:17 +00:00
giannozz
133eaabb18
Initialization of wave functions simplified. A routine that produces
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the starting wavefunctions from the atomic ones for a single k-point
without reading or writing anything is now available.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3652 c92efa57-630b-4861-b058-cf58834340f0
2007-01-13 17:37:47 +00:00
giannozz
1fc8b4dbdc
iotk_copy.x cannot be compiled together with the iotk library,
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different mechanism needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3620 c92efa57-630b-4861-b058-cf58834340f0
2006-12-19 09:03:18 +00:00
giannozz
b0d6a0b235
Added compilation of iotk_copy.x : it may be useful in some cases.
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LD re-introduced in make.sys (it was commented out)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3614 c92efa57-630b-4861-b058-cf58834340f0
2006-12-18 14:31:59 +00:00
dalcorso
4ae5643260
Small problem with make tar.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3589 c92efa57-630b-4861-b058-cf58834340f0
2006-12-06 13:49:03 +00:00
giannozz
4f9753d5c5
"make tar" saves makefiles in VIB and ifcmods.sh that should be there
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Compilation for VIB fixed.
This is the N-th and last time I fix a problem introduced by somebody
else in VIB/: next time I will disable its testing and leave it rot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3567 c92efa57-630b-4861-b058-cf58834340f0
2006-11-25 10:34:34 +00:00
degironc
c295cbafd7
I removed the following items from the list used to generate a tarball
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> ifcmods.sh cvs2cl.pl ChangeLog ChangeLog.html \
They appear not to present in the repository and
"make tar" command crashes not finding them.
Actually ifcmods.sh, cvs2cl.pl, cvs2html.pl do exist in the repository but
are not checked out unless explicitely updated ...
Does any one know why ?
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3545 c92efa57-630b-4861-b058-cf58834340f0
2006-11-20 08:27:39 +00:00
giannozz
3c0d2a794b
Configure for Nec SX6 (courtesy of Guido Roma)
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Minor configure problem: do not load lapack if acml is present
on AMD with pgf90 compiler
Documentation update
Makefile: save cvs2cl.pl script
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3515 c92efa57-630b-4861-b058-cf58834340f0
2006-11-07 16:02:47 +00:00
giannozz
d66277e0c0
No more configure.old, update of the script for producing the release
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(which still requires way too many things to run), minor doc updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3505 c92efa57-630b-4861-b058-cf58834340f0
2006-11-03 12:09:43 +00:00
giannozz
bd24b32d6f
Installation cleanup (maybe) : the blas libraries are always compiled,
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loaded only when nothing else is found using BLAS_LIBS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3434 c92efa57-630b-4861-b058-cf58834340f0
2006-10-05 01:19:44 +00:00
giannozz
43e4e5d38d
There is no reason to generate dependencies every time. Files
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make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
2006-09-21 17:49:53 +00:00
giannozz
ee158f1c2d
Updated: memory.x no longer existing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3354 c92efa57-630b-4861-b058-cf58834340f0
2006-08-29 12:31:58 +00:00
giannozz
752568c827
Save ChangeLogs when packaging a release
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3282 c92efa57-630b-4861-b058-cf58834340f0
2006-07-25 08:21:32 +00:00
giannozz
01140a43b9
Misc installation changes:
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- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
template make.sys.in
- configure.old and related documentation removed;
a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
configure and configure.old and confined in a single script
(ifcmods.sh)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
2006-07-24 21:15:20 +00:00
dalcorso
91f1bf8300
make clean cleans also the VdW directory.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3147 c92efa57-630b-4861-b058-cf58834340f0
2006-06-01 08:44:40 +00:00
dalcorso
9a4e9abd6f
make veryclean now cleans also the atomic examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3022 c92efa57-630b-4861-b058-cf58834340f0
2006-04-18 12:12:48 +00:00
degironc
72fab066cd
Calculation of finite (imaginary) frequency molecular polarizability using
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the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
2006-04-03 10:33:22 +00:00
giannozz
5720bd6efb
Do not save binaries and libraries in iotk with 'make tar'
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2696 c92efa57-630b-4861-b058-cf58834340f0
2006-01-12 19:39:55 +00:00
silviu
1d3dfe4cb1
Directory name change CPVIB-->VIB (Courtesy of Paolo Gianozzi). Please
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remove directory CPVIB, run: "cvs update -d" and makedeps.sh before
recompiling. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2671 c92efa57-630b-4861-b058-cf58834340f0
2005-12-29 22:57:50 +00:00
giannozz
54d84bf266
Reference to chdens.x removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2660 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 15:08:23 +00:00
silviu
4e68eee07c
more adaptations to makefile [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2612 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:49:05 +00:00
silviu
97a670b341
update global Makefile for cpvib.x [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2514 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 21:32:25 +00:00
giannozz
4d8e648eea
No dependency of atomic upon PW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2360 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 13:28:51 +00:00
dalcorso
73e80e9197
make very_clean deletes also configure.msg
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2328 c92efa57-630b-4861-b058-cf58834340f0
2005-10-21 15:14:11 +00:00
kokalj
c429b93857
target tar-gui didn't work, bacause the ";" was missing after "fi" statement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2325 c92efa57-630b-4861-b058-cf58834340f0
2005-10-21 11:19:30 +00:00
giannozz
e069328cc9
Miscellaneous small fixes and additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2318 c92efa57-630b-4861-b058-cf58834340f0
2005-10-20 14:01:39 +00:00
dalcorso
92dd334b81
A file was missing in the tar file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2278 c92efa57-630b-4861-b058-cf58834340f0
2005-10-10 07:58:42 +00:00
ballabio
235d96d71e
separated LDFLAGS and LIBS [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2247 c92efa57-630b-4861-b058-cf58834340f0
2005-09-29 13:17:39 +00:00
cavazzon
89fc5481fc
- CP docs revised
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- CP postprocessing ( cppp.x ) now properly read restart.xml and
trajectory files to produce xcrysden files ( .xsf .axsf )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2235 c92efa57-630b-4861-b058-cf58834340f0
2005-09-26 15:56:23 +00:00
cavazzon
41c665b82b
- Executable fpmd.x no more built, new calculation "fpmd" added, to
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execute cp.x with fpmd flavour
- stress for LSD calculation fixed ( but more test required )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2190 c92efa57-630b-4861-b058-cf58834340f0
2005-09-18 23:49:24 +00:00
giannozz
e0d3021cc5
Updated Makefile with better dependencies (AK)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-03 17:00:07 +00:00
cavazzon
b5fa8ee14b
- cell_base, added support for cell input units, ex: CELL_PARAMETERS (angstrom)
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- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
2005-07-04 10:34:44 +00:00
giannozz
3785c10878
"make log" produces a ChangeLog file: bug fixed, html format added
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(Axel Kohlmeyer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1965 c92efa57-630b-4861-b058-cf58834340f0
2005-06-20 12:33:53 +00:00
giannozz
1045299ff0
Makefiles updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
2005-06-02 20:06:41 +00:00
sbraccia
653d91bf20
iotk directory was not added to the archive.
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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
cavazzon
0219a46b4c
- CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays
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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
sbraccia
ddb2067a1e
Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified.
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Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
2005-03-30 14:37:55 +00:00
ballabio
f3a972dc49
now also clib has a make.depend [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1723 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 11:24:02 +00:00
ballabio
765729b8b3
merged make.sys and make.rules together
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there was no reason they should be two different files
everybody must rerun configure
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
2005-03-08 18:44:10 +00:00
degironc
b9b137ef4b
minor fix for "make veryclean"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1620 c92efa57-630b-4861-b058-cf58834340f0
2005-02-07 15:35:37 +00:00
cavazzon
a0b0d1594c
- fixed a bug in make clean ( a "\" was missed )
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1561 c92efa57-630b-4861-b058-cf58834340f0
2005-01-15 11:05:58 +00:00
ballabio
1a88ccf424
fixed problem when $(MAKE) wasn't defined [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1556 c92efa57-630b-4861-b058-cf58834340f0
2005-01-14 11:32:21 +00:00
sbraccia
650a0b5537
Make veryclean corrected. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1548 c92efa57-630b-4861-b058-cf58834340f0
2005-01-07 16:03:29 +00:00
dalcorso
dadadae120
Merging of PWNC and PW. pw.x should now work for collinear,
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noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
2005-01-05 16:26:09 +00:00
ballabio
92f53354d0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1526 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 16:55:34 +00:00
ballabio
8889414f46
toplevel Makefile must include make.sys otherwise $(MAKE) may not be
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defined [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1525 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 16:54:03 +00:00
cavazzon
89ab8f3e55
- FPMD files added to CPV directory
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- FPMD directory is no more needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1479 c92efa57-630b-4861-b058-cf58834340f0
2004-11-25 14:51:47 +00:00
cavazzon
4d205dc09b
- updated dependencies and Makefiles
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1475 c92efa57-630b-4861-b058-cf58834340f0
2004-11-24 16:13:26 +00:00