Commit Graph

10 Commits

Author SHA1 Message Date
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 47c5de62f8 More USPP_related variables moved to Modules/uspp.f90
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
2004-05-31 17:55:33 +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 d69e112706 More PP cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@828 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 10:25:36 +00:00
giannozz e277741dc8 First steps in USPP merge between CP and PW:
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-13 21:49:51 +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
giannozz dc7b409b44 cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@492 c92efa57-630b-4861-b058-cf58834340f0
2004-01-19 21:05:26 +00:00
giannozz 183a01bc5e Check on undefined variables, out-of-bound arrays
Several implicit none re-added, pwcom modules split


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@466 c92efa57-630b-4861-b058-cf58834340f0
2004-01-06 10:53:30 +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
dieguez d6193c5491 *** empty log message ***
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@226 c92efa57-630b-4861-b058-cf58834340f0
2003-06-11 20:07:53 +00:00