Remove a superfluous variable in 3D FFT


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@12995 bac0169d-1eea-4375-b5f6-f89d2ced9994
OpenMP parallelisation of Fist nonbonded interactions; reset various regtests due to numerical noise


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@12996 bac0169d-1eea-4375-b5f6-f89d2ced9994
Further resets due to numerical noise


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@12997 bac0169d-1eea-4375-b5f6-f89d2ced9994
Updating MC input, part 1

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@12998 bac0169d-1eea-4375-b5f6-f89d2ced9994
Change of license


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13000 bac0169d-1eea-4375-b5f6-f89d2ced9994
Tune OpenMP scalability by using atomic instead of critical


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13001 bac0169d-1eea-4375-b5f6-f89d2ced9994
Prettify


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13002 bac0169d-1eea-4375-b5f6-f89d2ced9994
Further OpenMP tuning of the Fist nonbonded interaction loop


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13003 bac0169d-1eea-4375-b5f6-f89d2ced9994
Tree Monte Carlo (TMC) integration in the trunk
with source and regtest files


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13005 bac0169d-1eea-4375-b5f6-f89d2ced9994
More resets due to numerics


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13006 bac0169d-1eea-4375-b5f6-f89d2ced9994
Remove a duplicate USE (module is included via cp_common_uses.h)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13007 bac0169d-1eea-4375-b5f6-f89d2ced9994
TMC corrected deallocation
(reduce memory leaks)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13008 bac0169d-1eea-4375-b5f6-f89d2ced9994
TMC deallocation bug fix


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13009 bac0169d-1eea-4375-b5f6-f89d2ced9994
TMC bug fix
- correct the tmc atom deallocation


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13010 bac0169d-1eea-4375-b5f6-f89d2ced9994
TMC bug fix
- starting global tree element reference corrected


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13011 bac0169d-1eea-4375-b5f6-f89d2ced9994
Minor bugfixes (format string & typo)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13012 bac0169d-1eea-4375-b5f6-f89d2ced9994
TMC bug fix 
- correct deallocation problems (memory leaks)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13013 bac0169d-1eea-4375-b5f6-f89d2ced9994
More robust occupation calculation to handle the case where real(a)/real(a) != 1 on some architectures (e.g. Intel MIC)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13014 bac0169d-1eea-4375-b5f6-f89d2ced9994
Fix memory leaks (workaround); prettify


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13015 bac0169d-1eea-4375-b5f6-f89d2ced9994
  get rid of the leftover of a removed section


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13016 bac0169d-1eea-4375-b5f6-f89d2ced9994