scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
6,677 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

416 Commits

Author SHA1 Message Date
giannozz fe7f0cfee7 More installation cleanup (or maybe messup): "configure" should now 
recognize the correct length of fortran integer variables containing
C pointers, writing it into file include/fft_defs.h . Side effects
not unlikely, please check and correct if you can (and dare to).
Version number moved to 3.2cvs


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3407 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 15:23:47 +00:00
giannozz 5d0678797a Several unused variables removed from configure and make.sys 
configure should automatically recognize if "memstat" will work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3404 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 12:26:19 +00:00
cavazzon fafe34f06b - fixed a configuration problem with pgi compiler and preprocessor 
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.

now time information is taken only through:
cclock   for the real wall clock time
scnds    for cpu time of the running process
defined in file clib/cptimer.c


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-19 17:00:18 +00:00
giannozz 2956309aee Support for gfortran added (?) to configure; some configure cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3392 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 17:08:51 +00:00
giannozz fb5318a4e7 Fixes for Mac OSX and XLF (courtesy of Pascal Thibaudeau) 
Documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3386 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-13 16:41:56 +00:00
giannozz 65988cde08 Minor changes related to Mac OS-X support - hopefully no more need to 
locate malloc.h and to define __MAC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3379 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 16:17:24 +00:00
giannozz 2fb4a947a1 Support for Mac OS-X (Intel) with g95 added in configure 
re-aligned configure and configure.ac
fixed minor format glitches signaled by g95
added __XLF preprocessing option
updated documentation and Make.*, removed obsolete Make.ibm*


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3374 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 12:56:12 +00:00
giannozz b9b9190f17 Sample make.sys updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3344 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-28 12:23:18 +00:00
giannozz 01140a43b9 Misc installation changes: 
- 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
giannozz 6ff55479e9 Added support for Pathscale compiler (courtesy of Paolo Cazzato) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3252 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 15:50:28 +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
giannozz 16d1197d56 Preprocessing options should be -D__BGL -D__TRUE_BGL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3165 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-08 08:51:49 +00:00
giannozz 37ea526bf0 Added makefile for BG/L, minor changes for Altix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3158 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 16:46:51 +00:00
giannozz cd5cbc537e - do not use "sort -d", it serves no purpose and may confuse some systems 
- update the script for relaese packaging


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3153 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-06 14:31:46 +00:00
giannozz 84bb4944aa Fixed small bug (courtesy by David Prendergast) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3015 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-12 06:39:03 +00:00
giannozz 6e547d22c9 Added support for gfortran (courtesy by Davide Ceresoli) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3012 c92efa57-630b-4861-b058-cf58834340f0
 2006-04-10 14:32:39 +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
giannozz 3f46424496 Machine-dependent makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2926 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-17 09:15:12 +00:00
giannozz 5331e5825a configure should now correctly set __ESSL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2925 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-16 18:32:40 +00:00
giannozz c52b213c59 Documentation updtae 
configure: option -fpe1 for alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2884 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:07:42 +00:00
giannozz 0df6e4726b Doc and configure update (for sgi) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2830 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 16:46:41 +00:00
silviu eacf41b7e8 added flag '-assume buffered_io' when compiling on alpha systems, for improved i/o rates. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2792 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-09 07:30:15 +00:00
giannozz 04829cc556 - Version number updated to 3.1 
- Changed format when writing a copy of the UPF file: for some reason
  the free format adds an initial blank character, causing the program
  to fail when reading (in fixed format) additional info for spin-orbit.
  Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
  to weird machines is kindly requested to verify if things work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-26 16:42:14 +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
giannozz 1910794888 Added Makefile for cray-xt3 machine (courtesy of Axel Kohlmeyer) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2706 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-15 20:06:03 +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 11a97cf0c5 oops...this is the correct fixe for alpha with cxml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2624 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-20 19:54:32 +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
giannozz 9a2ff547a9 Fix for Alpha + cxml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2613 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-19 16:18:49 +00:00
giannozz 41546dda8b Makefile for MAC OS-X with 'veclib' framework 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2598 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-16 08:46:41 +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
giannozz 9703e30489 Guido's changes for NEC SX6 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2542 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-02 14:50:05 +00:00
ballabio fbf76f307a small fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2529 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-30 11:02:30 +00:00
ballabio a299b8883f split architectures: 
linux32 --> ia32
linux64 --> ia64, amd64
check for acml on amd64
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2528 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-29 18:15:04 +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
silviu 663e53736a Added search path for modules in directory CPV. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2492 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-18 16:18:44 +00:00
silviu c50008a9b2 Fixing the definition of F77 for the cygwing environment. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2390 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-28 22:18:36 +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
kkudin e6bd0295d2 Updated bmaxdata to the maximum allowed under 32 bits 
( 0x7FFFFFFF or 2Gb-1 )
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2309 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 22:19:29 +00:00
giannozz c2b00a1aa1 configure extended to a few more cases (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2290 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-14 13:14:46 +00:00
silviu c14929df20 Added support for cygwin/g95 combination, for serial code. It seems that configure.ac is not used (???) and all changes were introduced in configure script directly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2280 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-10 12:38:49 +00:00
ballabio d67a6334db g95 does have preprocessing, configure updated [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2266 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 16:38:53 +00:00
ballabio bba3053b97 another fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2263 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 10:08:41 +00:00
ballabio d1f46ac488 fixed problem with compilation rules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2262 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 09:44:04 +00:00
ballabio d0d20409b5 adapted for recent Makefile changes [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2260 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 09:31:58 +00:00
ballabio 670f4b64d5 now configure checks separately for serial and parallel compilers [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-05 18:11:25 +00:00
ballabio 235d96d71e separated LDFLAGS and LIBS [Gerardo] 
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
ballabio 28f2c7e151 small change in configure output [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2246 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-28 17:23:50 +00:00
ballabio 93489f1c06 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2245 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-28 17:15:39 +00:00
ballabio e6095f858c moved Espresso-specific stuff from configure to external file 
configure may now be used also for other projects [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2244 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-28 17:10:14 +00:00
ballabio 5c4650d89d added support for g95+mkl (second try) 
plus some editing to final messages [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2238 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 11:07:33 +00:00
ballabio 1d1662c84b added support for g95+mkl [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2237 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 10:29:39 +00:00
giannozz 3345d18428 Final output of configure is somewhat less confusing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2208 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-22 16:20:09 +00:00
giannozz e0d3021cc5 Updated Makefile with better dependencies (AK) 
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
ballabio 2520086cc8 splitted LIBS into BLAS_LIBS, LAPACK_LIBS, FFT_LIBS etc. 
everybody please try reconfiguring and check if I broke anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1925 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 14:23:38 +00:00
ballabio ae4564c717 - reorganization of library checks (more to come) 
- removed warnings that could intimidate little girls
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1853 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-10 16:55:02 +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 807c017e63 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1799 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:30:26 +00:00
giannozz d450333ead Various fixes for Mac by AK 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1797 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 13:36:49 +00:00
giannozz 05bf7a1f98 Nec updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1791 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-12 18:01:12 +00:00
ballabio f66875374b some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1745 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 15:43:32 +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
ballabio 5c4c8b9d26 more cleanup 
problems with f90flags_noopt fixed
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1715 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 12:20:24 +00:00
ballabio 37be000572 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1714 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 11:45:27 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
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
ballabio ee366d19b7 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1689 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:57:25 +00:00
ballabio ad3fbe7754 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1688 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:51:41 +00:00
ballabio 5d6d65b2d0 added support for SUNperf library [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1636 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 10:11:20 +00:00
degironc 7a813e2b34 added Raman and atomic in the list of directories that need intel.pcl 
file (for old version of ifc).

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1612 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-02 13:41:10 +00:00
ballabio 814541ab25 fixed library path for g95 at cineca [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1604 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 11:35:22 +00:00
ballabio bb3049d4b9 another bug fix with libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1578 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 16:32:21 +00:00
ballabio 6b11ba0fbb configure always assumes to be cross-compiling [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1577 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 14:34:55 +00:00
ballabio 7eb6218eb3 fixed detection of mass libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1576 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 11:24:20 +00:00
ballabio dea9920f5c fix for problem on a Sun [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1557 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-14 12:12:34 +00:00
ballabio 1a88ccf424 fixed problem when $(MAKE) wasn't defined [Gerardo] 
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
giannozz f6c7dd48e0 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1545 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 12:57:41 +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
ballabio f1e9a608f1 fixed conflict with make flags [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1528 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 17:54:07 +00:00
ballabio eb58674bd9 Sun compiler wants -M instead of -I to look for modules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1523 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:47:43 +00:00
cazzato e9c9ae954b Added path for mkl 7.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1509 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 14:08:31 +00:00
giannozz e35cb747e8 No need to scare people with unnecessary WARNING 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1496 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-07 08:24:59 +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 2221832461 workaround for problem with systems where you can't run interactively 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1477 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 11:33:35 +00:00
ballabio 2b8623bf74 added F90FLAGS_NOOPT flag (asked by Carlo C.) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1476 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 17:34:47 +00:00
ballabio 196e5a093f use "sort -d" to obtain machine-independent results, update 
dependencies [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1462 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-22 14:38:36 +00:00
ballabio 5f208f2c3b added script to compute dependencies of a subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1449 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-17 09:58:06 +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
ballabio 7764af2bf2 added autoconf check for make [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1429 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 15:32:37 +00:00
giannozz f844069be0 Makefiles use now $(MAKE) and $(MFLAGS) as proposed by Axel - should allow 
for the use of GNU make in system having broken makefile - please test
Added path for mkl 7.0.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1427 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 15:02:30 +00:00
giannozz abb6f7a549 Added path for *.h file where needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1403 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-27 08:23:13 +00:00
ballabio 73edf36bfa replaced grep -o [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1401 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 10:48:01 +00:00
ballabio 0a7851ebb1 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1400 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 10:34:55 +00:00
ballabio add36784d3 revert default to dynamic linking [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1368 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-06 12:23:52 +00:00
giannozz 4dbe176397 Forgotten to update SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1363 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-29 08:32:12 +00:00
ballabio 18c2460bec cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1360 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:51:50 +00:00
giannozz 04d8df9962 compilation problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1359 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:49:51 +00:00
giannozz e6421f0da1 SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1357 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:07:54 +00:00
giannozz 4f68d24040 more patches from Axel Kohlmeyer - see ChangeLog for complete list 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1347 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 15:05:32 +00:00
giannozz e16529cb75 Port to Alpha linux with compaq compiler (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1335 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:22:18 +00:00
ballabio faf6433904 added case ifc7 on linux64 [Gerardo] 
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
ballabio 132bb69e8c added ARCH=xxx option to configure [Gerardo] 
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
ballabio eb7a51e62b ifort 8.1 needs -lpthread to use mkl [Gerardo] 
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
ballabio 1e46bb02a6 added mpf90, mpcc for Mac [Gerardo] 
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
ballabio 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
ballabio 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
ballabio 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
ballabio fe8aea1145 added support for efc (alias ifort) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1205 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 12:29:49 +00:00
ballabio 9c530c68a9 small fix for Mac [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1198 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 10:32:08 +00:00
ballabio 9314706461 improved check for blas [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1191 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-30 12:18:03 +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
ballabio da6c1952bc bugfix for configure on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1142 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:15:35 +00:00
giannozz b9aca5db58 Manual update and cleanup; added RANLIB=echo to old Make.* 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1107 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-12 09:08:38 +00:00
giannozz f17501572d Support for mac-osx added (contributed by Pascal Thibaudeau) 
Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-09 16:35:51 +00:00
giannozz ee73ffd310 Missing file added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1068 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-14 13:25:27 +00:00
ballabio 4155347d5f added (partial) support for Cray X1 (contributed by Roberto Ansaloni) 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1067 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-14 10:21:04 +00:00
giannozz cf4129b4d2 Misc. cleanup; a few redundant routines moved to flib; 
added example for phonon DOS; version number updated to 2.1 (PG)

Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 16:24:48 +00:00
giannozz 2850a01ab5 missing directories in old-style configuration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1008 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 16:18:22 +00:00
giannozz 9ad26f806f Raman directory added for list of dependencies (old style) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1006 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 15:39:19 +00:00
ballabio b7875e856c small bug fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@991 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-23 14:45:08 +00:00
ballabio 3a7fa8bff6 fix for pgi compiler [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@989 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-22 14:17:09 +00:00
ballabio 85ce938f79 added support for Opteron (contributed by Davide Ceresoli) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@984 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 13:05:28 +00:00
giannozz df51dc0b2a More USPP variables moving around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@937 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-01 21:22:19 +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 5563bfdc66 Functions "capital" and "matches" taken out of module "parser" 
and added to flib; duplicated routines removed. Manual update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 16:56:56 +00:00
ballabio 51f9abf149 removed obsoleted compiler flag -DHAS_ZHEGVX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@895 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 10:32:28 +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 54d77d1e79 now should work also if compilers have nonstandard names (on Linux) 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@879 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-12 14:21:25 +00:00
ballabio eb22926786 added support for g95 
several small fixes to get it to compile [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-06 13:06:16 +00:00
ballabio d3e418a684 fixed --disable-parallel [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@852 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-04 16:18:42 +00:00
ballabio cc09da3f25 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@851 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-04 11:05:45 +00:00
giannozz 04fc1b9d21 DIRECT_IO_FACTOR for intel compiler reverted to 8, compiler option used 
instead. Lowdin charges are printed for each spin component (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@842 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-30 14:26:52 +00:00
ballabio f7784bbfbf added check for MKL 7.0 [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@814 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-23 15:54:00 +00:00
ballabio ef2937f3b0 Removed checks on sizes of types [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@813 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-22 16:04:35 +00:00
giannozz ce5b96fe77 Added support for HP Itanium machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@791 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-07 16:00:23 +00:00
giannozz 5b74c1aa22 Cleanup: integer conversion to real performed with "dble" everywhere 
minor things here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-03 13:24:17 +00:00
ballabio 7241650dee added support for Itanium/Intel compiler [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@739 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-19 15:01:49 +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 609d1f0ae2 fixed problem with IFLAGS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@711 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-11 12:04:49 +00:00
giannozz 88f90f0851 Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@681 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 16:26:48 +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
ballabio f0c6e88b31 Added --disable-parallel and --disable-shared flags [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@670 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-25 13:59:47 +00:00
ballabio eae2d2aab9 small bug fix for alpha [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@654 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 10:41:58 +00:00
ballabio 005818ee70 added settings for alpha machines, contributed by Guido Roma [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@626 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 16:06:36 +00:00
ballabio e37a462e6e bug fixed, couldn't find blas sometimes [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@625 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 14:51:23 +00:00
ballabio 5c05d7f917 removed TOPDIR from make.sys, using .. instead [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@611 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 10:35:30 +00:00
ballabio b07aed3ead bug fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@610 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 09:28:06 +00:00
ballabio 281c81e064 small bug fixes [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@609 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-17 14:28:38 +00:00
ballabio 72e252f201 This may be the final version for 2.0 [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@606 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 19:00:41 +00:00
ballabio 1a3d92603f small enhancements [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@605 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 17:30:59 +00:00
ballabio 4a794220d7 forgot to run autoconf [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@602 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 10:58:35 +00:00
ballabio ae17e596a4 rewritten installation instructions [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@594 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-13 15:07:55 +00:00
ballabio f76e5c92a1 using LIBDIRS to search for libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@582 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 10:50:03 +00:00
giannozz 926208f903 Support for HP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@563 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 17:23:13 +00:00
giannozz 1286ba43d1 Documentation updated, some changes to output in dynamics and in summary 
as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:08:55 +00:00
ballabio 9934afacc6 added -I. to $INCLUDE to prevent possible conflicts [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@494 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 10:09:04 +00:00
ballabio 4b55d9ab80 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@476 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 14:27:01 +00:00
ballabio 134d05c618 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@475 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 11:31:26 +00:00
ballabio c087aed954 Added support for ifort (Intel compiler 8) (not tested) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@474 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 11:10:12 +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
giannozz 7fcd5e1a3c NEB at gamma (NEB/pwgneb.x) is now available. 
Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 11:41:08 +00:00
ballabio ff247c327d Cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 15:47:00 +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 5f18d439fb fixed problem with xlf90/xlf77 on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@417 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:50:52 +00:00
ballabio 63b4a196f6 use *xlf90* instead of *xlf* on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@415 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:39:10 +00:00
ballabio 47c8a5dd1c fixed problem with uppercase module names [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@413 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 09:53:37 +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 bce477442d misc improvements in Makefile and configure.new [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@406 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 17:10:26 +00:00
ballabio a3908418b6 added autoconf-based configure (file "configure.new") and related files 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@392 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 13:35:10 +00:00
ballabio 3b3691852f moduledep.sh: remove temporary files [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@390 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 09:21:16 +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
ballabio c610c243d8 uncomment a few lines I had commented, didn't mean to commit that 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@388 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 18:10:59 +00:00
ballabio 547f66246b fixed a typo in emptystates.f90, I wonder how could it compile at all 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@387 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 17:54:39 +00:00
giannozz c2b25dcd2a some pointers converted to allocatable (Michele) 
new script to find dependencies


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@385 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 14:18:00 +00:00
giannozz 1d6e63dd5e Doc updated, example 5 and some Make.* files corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@380 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-07 15:08:30 +00:00
giannozz c67ca51067 minor things: "external ::", examples for noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 08:05:14 +00:00
giannozz df7dd78254 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@330 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-15 11:40:22 +00:00
giannozz 68d5d51797 changes for HP PA-Risc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 17:30:09 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW, 
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 14:01:11 +00:00
dalcorso 7ef3661f8b Modified files for complex band structure and conductance calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@318 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-24 09:59:22 +00:00
giannozz e212a3e854 Wrong coordinates written if atomic_positions='crystal' 
Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 08:36:08 +00:00
giannozz 507c2f80f5 makefile for hp pa-risc added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@311 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-15 11:55:02 +00:00
giannozz c11ace308e More NEC-SX6 fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@308 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-10 07:42:32 +00:00
giannozz 50721c74a0 more Nec fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@303 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-08 08:01:14 +00:00
giannozz 2a38c06ed0 Fixes for NEC SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@302 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-05 13:59:42 +00:00
giannozz 5e3397521b Example outputs updated. Manual updated. 
Added scripts from Tone, Makefile for cygwin.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@292 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-01 11:06:48 +00:00
cavazzon 534f1a5db5 FPMD berry_phase and polarizability made shareable by other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 16:59:11 +00:00
giannozz 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +00:00
cavazzon de9a865b6c subroutine latgen and volume moved to flib 
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell

new common module ions_base with ionic basic variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 12:43:25 +00:00
giannozz b8c13f2a90 Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@238 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-16 08:57:45 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +00:00
giannozz 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +00:00
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
giannozz e6eb7c8cb7 MKL problem fixed (maybe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-12 12:31:34 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
giannozz ad12101094 removed -qnosave (problem in compilation) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@196 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-30 08:42:07 +00:00