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468 Commits

Author SHA1 Message Date
dalcorso 890870875d Bug fix: the lenght of dft in readpseudo was 50. Problem 
introduced by merging ld1 with PWscf.
Added few additional checks for pseudopotential generation.
Clean-up. Some routines are in flib.
p wavefunctions added to the Pt pseudopotential.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1406 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 08:55:28 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
giannozz 7ba66508fe Misc. Alpha compilation errors and warning (courtesy of G. Cantele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1333 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-23 14:11:33 +00:00
giannozz 9b7ec82c2b chdens can produce "cubefile" format (Gaussian) 
(contributed by Axel Kohlmeyer)
Version 2.1 tagged


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1322 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 08:37:49 +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 38275c6ccb More cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1066 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-13 21:09:01 +00:00
giannozz f5ea965e25 Cleanup, indentation, minor things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1064 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-13 17:32:44 +00:00
giannozz ed40ead9a5 More cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1059 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-10 16:49:17 +00:00
giannozz 37727d140b Troullier-Martins sort of working, more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1054 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-09 14:23:22 +00:00
giannozz b0e3b6aad8 - indentation, spelling 
- Troullier-Martins implementation (incomplete and untested)
- examples updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1049 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-06 17:21:27 +00:00
giannozz 17157756b5 More out-of-bounds (not serious) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1044 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-05 17:22:58 +00:00
giannozz 1d3e0bd046 Cleanup, indentation, out-of-bound error in ascheq 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1043 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-05 16:48:13 +00:00
dalcorso 3741c3f5cd Update of the output files. Added the possibility to write on file 
the beta functions (file_beta), the qvan functions (file_qvan),
the chi functions (file_chi). (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@982 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 07:34:34 +00:00
giannozz a75c83beb2 Merged noncolinear and colinear symmetries (routines sgama, irrek). 
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:19:20 +00:00
giannozz 386e688411 sorry... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@901 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-20 09:21:58 +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 869e3f87ac *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 11:05:17 +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