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Author SHA1 Message Date
sbraccia 0caeadbd7b Machine-dependent definitions are now contained in two different files (both in /include): 
1) f_defs.h  for definitions to be included in FORTRAN files ONLY
   2) c_defs.h  for definitions to be included in C       files ONLY

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 17:25:37 +00:00
sbraccia d1579c66ec Removed references (not yet everywhere) to module basis for those variables already in module ions_base. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-12 13:44:18 +00:00
giannozz 4a5732790a Part of the variables for ultrasoft pseudopotentials have been moved to a 
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-26 11:04:07 +00:00
giannozz d198ebad0c ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-23 17:10:44 +00:00
sbraccia 764ce7f663 References to brilz replaced everywhere by cell_base. 
There are still references to pwcom: please do not use pwcom in new code !!!
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 10:30:15 +00:00
degironc a80c961cce a few variable declarations have been fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@518 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:20:48 +00:00
degironc f10d5b1866 LDA+U forces and stress are now much faster (yet not optimal) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 14:44:20 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
sbraccia 24ce939aeb Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@365 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 10:53:05 +00:00
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +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