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10 Commits

Author SHA1 Message Date
giannozz 9c97c84c9c Compilation problems (residual "units" modules) fixed 
Documentation and ChangeLog updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-10 08:30:54 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV 
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 10:42:50 +00:00
giannozz e7b0ce982f Gamma code cleanup: becp is allocated when used and then deallocated, 
obsolete module gamma removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@353 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 14:05:29 +00:00
giannozz dd484a9c2f PW/input.f90: lattice parameter a converted to wrong units if input 
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup.  Band plotting may output data in xmgr-readable format


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-08 15:55:15 +00:00
cavazzon 194b09d087 pseudopotential for example13 added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@325 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-06 07:37:27 +00:00
giannozz 1361c7ba39 misc. cleanup, postprocessing adapted to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@323 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 16:47:21 +00:00
giannozz d44dc1ac81 Cleanup of PP routines - band plotting simplified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@321 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 11:17:13 +00:00
giannozz a8bbb6a06a PW/startup.f90: longer character variable np needed 
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-20 15:30:55 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00