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15 Commits

Author SHA1 Message Date
giannozz 5975a0d477 More of the same 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5803 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 08:15:09 +00:00
giannozz 6f52984cd2 Only one random number generator is used everywhere ("randy", which 
seems to be the most uniform). Beware all kinds of unexpected side
effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5272 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-05 20:25:20 +00:00
cavazzon c9fba4912e - cleanup, poolreduce replaced by mp_sum(...,inter_pool_comm) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4646 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-23 17:27:20 +00:00
seitsonen 13b537ea1e A 'poolreduce()' within a k point loop... Now is that a good idea? 
Deadlocked the calculation when having different number of k points in
different pools

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4340 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-13 14:05:53 +00:00
seitsonen 6bc446d8e8 Removed redundant/multiple USE's of same variables 
apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4336 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-11 15:55:54 +00:00
ceresoli 4e98f3c84f Small change. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3893 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-02 08:22:12 +00:00
ceresoli 7e43110e86 Randomizing (i.e. "smerding") the wavefunctions makes GIPAW more robust 
in the diagonalization phase. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3890 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-31 12:47:41 +00:00
ceresoli a87a1a0016 isolve (diagonalization method) now in input. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3887 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-30 13:27:25 +00:00
ceresoli 9c268b5775 Finally got GIPAW working again! Actually, by working I mean "running" 
without producing garbage. Tomorrow I will check whether numbers are
coming out correct. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3860 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 13:48:57 +00:00
ceresoli 50d7de6418 Trying to stay up-to-date with the recent CVS changes. Gipaw compiles 
cleanly but doesn't not working at all!
I give up: I'm going in vacation for the next few days. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3814 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-23 15:32:08 +00:00
ceresoli 542c94701f Removed! new version is totally different. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3813 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-23 15:28:20 +00:00
ceresoli 03a09a9874 Dependency to diis_base updated. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3733 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-01 14:41:46 +00:00
ceresoli 32bc3ed173 Small ``cosmetic'' changes. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3714 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-25 09:45:09 +00:00
seitsonen 180f6aea6b - changed all 'nmr_*' and 'magn_*' into 'gipaw_*' for all references to the 
main code
 - 'compute_sigma.f90' containts all the three components of the sigma
     tensor, thus the filename was changed

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3663 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 11:45:23 +00:00
seitsonen f926db4ce1 Initial release (previously developed against tag QE-3-1-1 in directory 
NMR_new).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3662 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 11:29:24 +00:00