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33 Commits

Author SHA1 Message Date
ceresoli d3cb5952bd Removed GIPAW dependency on PH. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3861 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 14:38:23 +00:00
giannozz a60c0573f4 There isn't a strong reason to try a different compiler for F77 and 
F90. In at least some cases (eg F90=g95), this may create problems.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3775 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-09 12:42:37 +00:00
giannozz 3a27d4dc0c Configure updated for Nec 
"makedeps.sh directory" works if there is "/" at the end of directory name


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3742 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-02 17:56:08 +00:00
seitsonen 1e72642f80 Removed the directories 'Nmr' and 'NMR_new' in order to pave way for 
'GIPAW'

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3666 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 13:05:22 +00:00
giannozz 19aaac89fa More miscellanous cleanup from Axel: 
- disable locales via use of LC_ALL=C in all shell scripts
   (which will hopefully make sorted lists more consistent
    between people running with different locales).
 - remove redundant files from PW, NMR_new, VdW, VIB;
   rename subroutines if their functionality is noI
   unchanged from the original source it was taken from.
 - corresponding updates to Makefiles and dependencies.
 - whitespace cleanups (eleminate remaining tabs).
 - a few more float->DBLE


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-12 11:02:09 +00:00
giannozz 454900a07b Better detection of atlas libraries 
script makedeps.sh accepts a directory as argument


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3468 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 21:17:24 +00:00
giannozz 8276662c0f Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne). 
Preprocessing flag -D__FFTMKL8 must be used (configure hasn't been
configured for this case). Whoever has access to MKL v.8 is invited
to try and to report if it works better than FFTW. Note from the author:
"it requires a minor bug correction in the MKL. It has been submitted
 to Intel and will be integrated in their next release."


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3203 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-23 15:47:59 +00:00
degironc 72fab066cd Calculation of finite (imaginary) frequency molecular polarizability using 
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
sbraccia fa97e95c4e Script updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2723 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-25 04:18:46 +00:00
silviu 1d3dfe4cb1 Directory name change CPVIB-->VIB (Courtesy of Paolo Gianozzi). Please 
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 bbc0376bd4 Updated for dependencies in CPVIB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2620 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-20 10:30:21 +00:00
ballabio 1a03f6ce0e *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2580 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-13 09:33:52 +00:00
silviu cf3931813d A new code (cpvib.x) for calculating normal modes, Born charge tensors 
and infrared cross-section for isolated molecules/cluster in vacuum.
It uses the CP as an underlying DFT engine, and a the frozen-phonon
approach for calculating the energy Hessian. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2512 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-24 21:17:29 +00:00
ballabio 96e533ad0e *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2320 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 15:12:05 +00:00
giannozz e069328cc9 Miscellaneous small fixes and additions 
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
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
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
ballabio 18fae8c1f6 now makedeps.sh prints something 
it was taking too much time without saying anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1725 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 11:30:21 +00:00
ballabio f3a972dc49 now also clib has a make.depend [Gerardo] 
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 a6b5b22294 added include files to dependencies [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1722 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 11:11:04 +00:00
giannozz c015af1f3c All mentions of obsolete directory PWNC/ removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1542 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 17:23:07 +00:00
cavazzon 87700b86cc - some more changes relative to FPMD files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1481 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 15:43:24 +00:00
cavazzon 89ab8f3e55 - FPMD files added to CPV directory 
- 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
ballabio 8a6525f4fe renamed .dependencies to make.depend, added them to CVS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-09 10:53:55 +00:00
profeta ef60c732bb add Nmr directory 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1145 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:46:40 +00:00
deinzer 8ca368ff75 make raman creates now the executable ram.x in directory Raman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@916 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 12:30:14 +00:00
giannozz 0c5845465a PP generation code added in atomic/ - still some cleanup to do 
Please do not work any longer on the old branches!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 15:33:08 +00:00
giannozz 6fb4bbb672 Updated functionals and installation mechanisms, ready for addition 
of atomic code. Doc update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@886 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 12:55:23 +00:00
ballabio 39de03c63f cleanup in Makefiles 
changed name of PWNC/pw.x to PWNC/pwnc.x [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@729 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-16 14:47:58 +00:00
ballabio 01c6c91f11 cleanup, added check for unresolved dependencies [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@678 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 14:15:10 +00:00
giannozz 5a8c4a05dc Tabs removed (again) 
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-05 18:11:01 +00:00
ballabio 6596e1983b cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@427 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 16:39:48 +00:00
ballabio 02a6c34aa9 generate dependencies automatically for NEB directory [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@410 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:00:30 +00:00
ballabio b5d1615628 added shell scripts makedeps.sh, moduledep.sh to replace shdep, 
moduledep.x
placed them in main directory because when I'm finished with
autoconf-based configure, there'll be no need for an install directory
any more
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@389 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 18:46:27 +00:00