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380 Commits

Author SHA1 Message Date
giannozz a32db1fb47 Makefile's for PW slightly simplified. It looks like the test on $(MAKE) is 
not done in many places, so apparently it is no longer needed, since nobody
has complained since years about Makefile's not working on any machine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10375 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-11 12:59:53 +00:00
marsamos 9e30a82b1c added make epw in main makefile. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9786 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-17 14:38:39 +00:00
spigafi 8a1e78661a QE-GPU as plug-in downloadable automatically by QE (link to the package is temporary...) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9677 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-28 12:01:18 +00:00
spigafi fb8e2c8d84 ELPA v0.2: temporary disabled OpenMP extensions since they were producing crashes on Linux machines, added COPYING/License informations, improved configure (if --without-elpa then the library is not compiled at all). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9564 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-23 11:30:37 +00:00
spigafi eeff15e2a9 Cleaning all extlibs properly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9561 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-22 21:11:14 +00:00
spigafi b2b24dd848 ELPA library is completely detached from the main code, compiled as external library provided under ./archive/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9559 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-20 14:56:34 +00:00
dalcorso 04346c6451 Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9368 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 07:42:20 +00:00
dalcorso 3a98971c71 Further cleaning of the make clean command. Now also the pseudopotentials are 
cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-20 14:16:00 +00:00
dalcorso 959aada02f A more consistent way to clean phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9292 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 16:13:40 +00:00
dalcorso 212d5095a2 Now 'make clean' cleans also the phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9291 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 15:53:05 +00:00
dceresoli 2c2323f356 Temporary diversion to GIPAW svn trunk. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9220 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:26:54 +00:00
giannozz d6b4c5257f Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9142 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-01 08:58:47 +00:00
spigafi c8e6fa4ebd distclean works properly now, no errors. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9090 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 07:47:18 +00:00
kokalj 57054d951c tar-gui target printed only when using the SVN version of QE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9001 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 13:27:22 +00:00
kokalj 561f2dee5e more appropriate description of tar-gui target 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8995 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 12:10:29 +00:00
marsamos acda946072 missing virgola in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8992 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 08:34:28 +00:00
marsamos afb631039c small cleaning of plugin makefile and main makefile 
add path to GUI-5.0.tar.gz



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8991 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 07:26:54 +00:00
marsamos d720277d78 preparing makefiles for automatic download and untar of pwGUI 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8982 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-11 13:36:34 +00:00
marsamos b393eb5acc small updates to makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8971 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 14:56:08 +00:00
giannozz 7e460a2649 make clean for tests fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8953 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-05 15:36:44 +00:00
marsamos 2fc3eb0958 added touch_dummy to doc call in main 
Makefile for "compatibility" with macOS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8947 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 11:06:16 +00:00
marsamos 12fd434ce2 added NEB TDDFPT and PHonon to plugins_makefile. 
Needed modif to main Makefile



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8946 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 11:01:44 +00:00
marsamos ca909a8827 small changes in make inst and make links in 
main Makefile


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8943 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-03 14:36:29 +00:00
marsamos 48d637fa4c Makefile and plugin_makefile modified for pwcond 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8904 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 14:21:43 +00:00
marsamos 73019b9f5f main Makefile and plugins_makefile changed for XSpectra 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8903 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 14:02:50 +00:00
marsamos 39068b7b78 preparing makefiles for ld1 treated as plugin 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8902 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 13:14:44 +00:00
oliviero e070fdc000 Global change in name of the solvent-related module, going from Solvent to Environ. All the modifications are still 
contained within #ifdef __ENVIRON ... #endif statements, so no effects should be present for normal compilations.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8646 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 16:18:50 +00:00
giannozz f243ed434b Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8538 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-27 16:03:03 +00:00
kokalj 8b4e99088a updating doc target: making it aware of documentation changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8497 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:32:31 +00:00
marsamos 44ec45bf04 extlibs deleted moved to archive and main install 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8377 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-03 11:33:44 +00:00
dalcorso b445a38bd6 ld1.x code do not compile if blas and lapack are not available. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8365 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-26 14:43:03 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
dceresoli 49964864cf Missing ' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8315 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-10 10:28:50 +00:00
marsamos 904576a459 added svnpropedit for GIPAW and EPW(testing version) 
IPAW svn://scm.qe-forge.org/scmrepos/svn/qe-gipaw/branches/davide
EPW svn://scm.qe-forge.org/scmrepos/svn/epw/branches/martin-samos/EPW

change in main Makefile and plugin_makefile accordingly.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8299 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-05 12:43:07 +00:00
dalcorso 6378f4d8bc make clean and make veryclean updated to the new directory structure. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8243 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-15 09:24:50 +00:00
marsamos 06f251bffe erased gamma and d3 for make pwall in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8159 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:54:28 +00:00
marsamos 2496b745bd PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:43:24 +00:00
marsamos cab402bb6b changed cp with all in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8110 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 14:13:34 +00:00
marsamos 9be259d8e8 useless dependence in Xspectra with gipaw eliminated from main Makefile. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8019 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-28 11:56:05 +00:00
oliviero 241b24b295 Restored forces with solvent after the double change of the dense grid 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7977 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-15 17:46:52 +00:00
giannozz a260b2c500 Nonstandard syntax --file=xxx replaced by standard syntax -f xxx 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7936 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-05 13:25:02 +00:00
giannozz fd8dcc82b1 Removal of obsolete references to cvs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7919 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-30 15:29:11 +00:00
marsamos 840a33fe16 main Makefile and plugins_makefile changed for new GIPAW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7810 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-18 12:36:23 +00:00
dceresoli 30913347ea Removing obsolete GIPAW examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7788 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:54:51 +00:00
oliviero 83a97fc690 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to 
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory. 
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90 
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent, 
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks. 
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the 
PW/ directory. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 16:12:36 +00:00
marsamos 4d3683cea3 dependecy in main Makefile with multigrid eliminated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7606 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 15:40:40 +00:00
giannozz 41b2b00544 Minor changes to packaging script. Tag "QE-4-3a" added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7513 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-19 09:16:50 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
giannozz a99cb77dbe Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7339 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 17:36:32 +00:00
marsamos 17153e8a9a main Makefile was still printing old name for iotk even if it 
was the new iotk that was compiled.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7318 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-17 15:18:49 +00:00
marsamos eab1cda5b6 option --file=makefile_name only for gmake, was giving problems 
on sp machines. now replaced by standard option -f makefile_name.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7286 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-07 14:24:30 +00:00
marsamos 27ee1dd655 updated main Makefile for plumed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7276 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-02 13:47:55 +00:00
marsamos 91ee86cef9 Makefile with modif for plugins now in archive 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7245 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-23 11:53:08 +00:00
giannozz 1557fcf451 Workaround to compile iotk with no optimization. Contained in one 
line, Presently commented, can be easily activated. Not sure it is
useful but it makes no harm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7234 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-20 17:52:27 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 9ac1c4ecaf Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7162 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 16:36:36 +00:00
degironc ebbaf82a7f add neb to "make pwall" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7079 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:26:01 +00:00
marsamos fef370cd51 added neb code in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7034 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 12:06:17 +00:00
degironc 3e12d6f14f more lttle ACFDT updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7025 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-27 12:34:58 +00:00
degironc fc72fa7cd8 add a (dummy) entry for acfdt.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6994 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-19 13:40:32 +00:00
nn245 2d682524e5 run makedep on directories (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6882 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-05 16:39:50 +00:00
nn245 4a61f3694a fix for "make links" (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6865 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:27:01 +00:00
nn245 62720c7af5 Fixes for "make clean" (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6863 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:25:57 +00:00
giannozz 7a187311db diropn moved from PW/ into module io_files (where it belongs). davcio also 
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 11:29:12 +00:00
ccavazzoni 00e67046df - Module "ldau" already used in PW, renamed to ldau_cp 
in order to avoid problem.
  It would be better to merge the two similar modules,
  and move them into Modules directory.
- Added the possibility to save wave functions as separate
  files (one per task) like in PW.
  This is required by very large simulations were the
  wave functions collect process could take sever minutes.
- Since CP now uses "diropen" and "davcio", CP depends
  from PW, in other words compilation of CP implies
  compilation of PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6819 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-08 15:18:05 +00:00
marsamos cbbeb733ec Main Makefile updated for iotk...tar.gz blas...tar.gz 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6671 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-27 13:37:15 +00:00
marsamos f53d23a890 Modified lapack...tar with lapack...tar.gz in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6668 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-27 13:13:15 +00:00
ferretti 3d37252cb1 WanT version updated to WanT-2.3.0. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6635 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-16 20:17:02 +00:00
giannozz 699c7c508b Makefile cleanup; added possibility to install executables into a 
directory INSTALLDIR with "qe_" prepended. This is somthing that was
asked some time ago by people ointerested in packaging QE for linux
distributions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6597 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-07 15:40:03 +00:00
marsamos 8d11536390 added yambo line on main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6585 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-01 08:28:04 +00:00
marsamos bfcd6334ad added WANT to main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6525 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-19 16:16:38 +00:00
marsamos 9b0ca72635 erased old W90 and Multigrid dir in the clean part. Now odne by extlibs and plugins Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6495 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 10:39:26 +00:00
nn245 0c0e52932d Fix make dependency: EE/ depends on Modules/ (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6482 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-11 10:14:44 +00:00
obm 408da51123 "make all" now also compiles TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6426 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 13:28:24 +00:00
giannozz 5c23c9c5dd Makefile updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6398 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-11 17:36:43 +00:00
giannozz b4658b2b37 Updated to wannier90 v.1.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6330 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-29 16:37:44 +00:00
giannozz 23d0b41832 "make clean" cleans the documentation. This is an exceedingly bad idea. 
Only "make veryclean" should (and maybe not even that). Untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6211 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 20:37:23 +00:00
giannozz 805b860d62 Merge of initial printout between CP and PW: CPV/environment.f90 moved 
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 17:28:19 +00:00
obm 4fa47bd3cf 1) TDDFPT was not in the "clean" directories list 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6107 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-05 09:18:26 +00:00
marsamos d2522b7484 added iotk modif to main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6095 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-30 11:52:24 +00:00
marsamos 5797f0e480 modif of general Makefile for comp with new dir extlib and new 
local copies of lapack and blas and multigrid


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6012 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-15 13:23:06 +00:00
dalcorso 21eac153a7 Bug fix (?) : make veryclean was not working any more on my PC. Please check. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5966 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-22 15:24:44 +00:00
marsamos 7caec4d7c2 add tddfpt flag in main Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5944 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 10:50:10 +00:00
marsamos d212b0c605 add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S) 
add plugins dir (and related modif to Makefile) for "external applications"
add released wannier90 (from www.wannier90.org) in plugins
small modif exx example
small bug fixed in nscf calc save_in_cbands for compilation with -DEXX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5927 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-13 16:48:24 +00:00
marsamos 775be98348 Option gww calculation added to QE Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5833 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 12:01:55 +00:00
ccavazzoni 7c25c1bfed - variable FLIB_TARGETS added to make.sys.in in order to give 
the possibility to the users to skip compilation of blas/lapack
  when using external blas/lapack lib.
  For the time being the value for FLIB_TARGETS is set to "all"
  by default. Then, to skip compilation of blas/lapack, one has to change
  make.sys setting: FLIB_TARGET=flib_only
  In the future this can be set automatically by configure when
  "--with-blas-and-lapack" is specified .

thanks to Harald Klimach of HLRS/stuttgard


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5736 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-22 15:17:21 +00:00
giannozz 4670ef06ef Packaging updated and simplified a little bit - now "make doc" makes ipdf and 
html files iin Doc/ for user guide and developer manual as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5728 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-22 13:32:23 +00:00
kokalj 50b24da5ab making a doc target (to be used by daily_test), which compiles: 
* latex documentation in Doc/
* helpdoc *.def files in doc-def/


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5708 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-17 08:39:11 +00:00
kokalj 8e4ad8a6b9 - make tar now creates a tar file without GUI/ directory. 
Use "make tar-gui" to create the corresponding PWgui-VERSION tar file.

- also discarding *~ (i.e. emacs backup files) from being added to tar file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5303 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-28 14:55:31 +00:00
matteo.calandra 60e21ad453 Added compilation for xspectra.x 
Added dependencies of xspectra on GIPAW in make.sys.in in variable
           "MODFLAGS".
Added XSpectra dependencies in makedeps.sh
Added options and message in Makefile.

Matteo Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5009 c92efa57-630b-4861-b058-cf58834340f0
 2008-06-19 16:15:17 +00:00
giannozz eac102ea22 Updated Makefiles. a) a target name should not coincide with a directory 
name (remember tha some machines like Mac OSX have case-insensitive file
systems! ee == EE) b) some linkers require an explicit presence of all
modules in the list of files to be linked


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5001 c92efa57-630b-4861-b058-cf58834340f0
 2008-06-18 15:08:53 +00:00
degironc aa21287088 New feature, density counter-charge correction (I.Dabo+N.marzari), added. 
It allows to treat a molecular system in open boundary conditions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4973 c92efa57-630b-4861-b058-cf58834340f0
 2008-06-11 10:47:40 +00:00
giannozz fc8ec1154e Makefile updated. Note that the removal of *.F90 files from the tar file 
wil remove the sources of W90 unless they are renamed *.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4947 c92efa57-630b-4861-b058-cf58834340f0
 2008-05-22 17:13:35 +00:00
giannozz 40a8625c08 Miscellaneous changes (from Arash) for compatibility with W90: 
(1) Makefile in the Q-E root directory has new "make w90" option
(2) New "W90" directory and all subdirectories and files therein
(3) PP/pw2wannier90.f90 has been updated for compatibility with Q-E4.0
(4) Modules/wannier.f90 has been updated
(5) flib/lapack_atlas.f -- additional routines added (needed by W90)
(6) flib/blas.f -- additional routines added (needed by W90)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4903 c92efa57-630b-4861-b058-cf58834340f0
 2008-05-09 19:17:41 +00:00
giannozz e4ca04a420 the "iotk" utility for file conversion is compiled together with iotk. 
Courtesy of Andrea Ferretti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4726 c92efa57-630b-4861-b058-cf58834340f0
 2008-02-27 15:04:38 +00:00
kokalj 00ebbb61d0 updating tar-gui target (i.e. pwgui-source-notcl --> pwgui-source) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4719 c92efa57-630b-4861-b058-cf58834340f0
 2008-02-20 12:00:59 +00:00
dalcorso c16b2b7c10 Makefile update. make tar and make upf were not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4195 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-03 06:28:49 +00:00
giannozz 3c24c5259e Makefile: added missing link, removed obsolete link 
configure: fixed case --disable-parallel that wasn't finding MKL,
removed some obsolete stuff (courtesy of Andrea Ferretti)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4023 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-12 19:50:08 +00:00
giannozz 3cb0840cb5 Links to displaced programs had not been updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4005 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-06 15:03:15 +00:00
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.) 
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. 
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 
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, 
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. 
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. 
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 
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 
> 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) 
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 
(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, 
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 
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 
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 
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: 
- 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. 
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. 
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 
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' 
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 
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 
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] 
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] 
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 
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 
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 
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 
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. 
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] 
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 
- 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 
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) 
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) 
- 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 
(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 
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. 
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 
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. 
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] 
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 
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" 
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 ) 
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] 
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. 
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, 
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 *** 
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 
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 
- 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 
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
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
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
sbraccia b8d603f2c9 oops ... C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1385 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 14:34:11 +00:00
sbraccia a92d13a486 Fix contributed by Axel. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1384 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 14:33:18 +00:00
cavazzon 5246e75ab6 - small cleanup in FPMD 
- added XML-like library module (iotk_module version 2.4) written by Giovanni Bussi
- added pw_export PP utility to convert restart/punch file to portable XML format
  still experimental, to compile it: make export (for the time being is not
  included among the "all", make all does not compile it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1383 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-15 17:25:56 +00:00
giannozz da9007805a "make tar" was not saving atomic_doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1332 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-23 12:24:03 +00:00
ballabio fc3e0e195a fixed "make clean" [Gerardo] 
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 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
ballabio c1790428d9 make (very)clean must not remove bin/ [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1224 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-03 10:57:12 +00:00
ballabio af71886bb8 oops... [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1218 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:08:51 +00:00
ballabio 7bece4b4eb cleanup and some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:07:31 +00:00
giannozz 2122107b07 "make"makes linkns as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1201 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 17:56:56 +00:00
sbraccia 013883040f Some version of make does not appreciate comments on a command line. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1184 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 08:51:51 +00:00
profeta fa018b1576 Add efg.x in make links 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1143 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:43:04 +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
ballabio c86e38170e added postprocessor for FPMD 
converts to XSF, GRD and PDB format [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1101 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-29 14:03:41 +00:00
dalcorso f33db471a1 Added ld1.x to the list of executables in bin. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1056 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-09 15:52:24 +00:00
ballabio 34f3a80c40 small fixes/cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@947 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-10 14:58:51 +00:00
degironc 1e8641955f PH: cleanup of cgsolve_all in order to reduce memory use. 
zstar, epsilon and dynamical matrices written with
    8 digits only (it should not make any significant difference
    and it should be easier to spot differences in dynmat files
    if 0.123456789E-10 is treated as zero)
    symmetrization is applied already to drho (not anymore to dvscf)
                                              (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@930 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-31 16:19:23 +00:00
ballabio 3f55c46bab *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@917 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 13:36:28 +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 b5c4f59ff0 added missing PP programs to "make links" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@820 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-26 09:44:11 +00:00
degironc 3deee25b0d 2 Apr 2004 A new (experimental) feature is added to LDA+U method. 
The +U part of the functional can be built using
              for the projection on localized orbitals some simple
              Wannier functions generated by the post-processing
              code poormanwannier.f90 (pmw.x) from the LDA band
              structure. (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 16:05:17 +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 ebb2da3665 added link to PWNC/pw.x [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@685 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-27 15:03:17 +00:00
ballabio 1a1771fd43 directory for cp.x is called CPV, not CP [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@655 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 10:48:40 +00:00
giannozz f722945328 uffa... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@653 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 10:19:54 +00:00
giannozz d52a7aa7eb Makefile goes bananas (again) if some directories are missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@652 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 09:48:24 +00:00
kokalj 626707d4ed adapting to tkpwscf --> pwgui change 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@631 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-20 15:21:16 +00:00
kokalj f982fa31a4 1. adding tar-gui target 
2. veryclean target: cleaning also the GUI


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@628 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 20:10:15 +00:00
giannozz 9fd9192a92 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@623 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 13:01:41 +00:00
sbraccia a65dd08da7 oops ... now it works 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@570 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 12:02:47 +00:00
sbraccia cef94b54cf Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@569 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 11:59:40 +00:00
giannozz 6db3754d2e More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@557 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:55:17 +00:00
sbraccia a763e499d1 make tar was not working. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@556 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:12:23 +00:00
giannozz 5c6bba2639 Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't) 
Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 18:14:17 +00:00
sbraccia 9073d465fc Cleanup (all => pwall and all_ => all). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@523 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 13:56:17 +00:00
ballabio 0a4a78e1f8 removed example*/results from tar [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@497 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 13:32:13 +00:00
sbraccia 8888f18b56 NEB files removed. Now they are contained in PW. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@459 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:21:25 +00:00
giannozz 7c4f3cf840 Documentation updated to reflect merge of Gamma and k-point versions 
variable filpun removed everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-11 11:10:03 +00:00
sbraccia 7649da5ee6 NEB at gamma (NEB/pwgneb.x) is now available. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@442 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 09:51:26 +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 4cf261a909 small cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@426 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 16:09:25 +00:00
ballabio fde53df610 added missing files to "make tar" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@424 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 14:37:26 +00:00
ballabio d97c4cf175 fixed "make veryclean" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@422 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:49:12 +00:00
ballabio 456e732ad1 added "all_" target for compiling really everything, useful for testing 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@416 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:44:34 +00:00
ballabio 3c7e4111d2 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@412 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:36:20 +00:00
ballabio 78d8eb8bcd NEB/make.dep no longer needed [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@411 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:05:24 +00:00
ballabio 43a28dcaac fixed bug in "make tar" [Gerardo] 
CVS----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@409 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 16:55:51 +00:00