ALMO Update (Rustam Z. Khaliullin):
fragments with charges,
major revision of AMLO keywords,
single-molecule loop to bootstrap calculations on complex systems,
frozen term for the ALMO energy decomposition analysis,
improved convergence of the PCG algorithm,
bug fixes for cases R_cutoff > R_cell/2,
small quadratic overhead removed,
initial extension to open-shell fragments
some new regtests
                         


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14447 bac0169d-1eea-4375-b5f6-f89d2ced9994
fix arch files (Mauro)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14448 bac0169d-1eea-4375-b5f6-f89d2ced9994
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git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14449 bac0169d-1eea-4375-b5f6-f89d2ced9994
Dashboard: Update suppression file for conventions test

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14450 bac0169d-1eea-4375-b5f6-f89d2ced9994
DFTB/QMMM: first step of implementation.
Mechanical coupling and simple non-periodic Coulomb coupling
4 new regtests


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14451 bac0169d-1eea-4375-b5f6-f89d2ced9994
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git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14452 bac0169d-1eea-4375-b5f6-f89d2ced9994
Fix ref-count error in pw_types

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14453 bac0169d-1eea-4375-b5f6-f89d2ced9994
Input Description Change (Tomislav Subic)

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14454 bac0169d-1eea-4375-b5f6-f89d2ced9994
LS+DIIS (Fredy Aquino).


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14455 bac0169d-1eea-4375-b5f6-f89d2ced9994
DFTB/QMMM regtest input files


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14456 bac0169d-1eea-4375-b5f6-f89d2ced9994
Adjust tolerances


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14457 bac0169d-1eea-4375-b5f6-f89d2ced9994
Deallocate work array (DFTB/QMMM)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14458 bac0169d-1eea-4375-b5f6-f89d2ced9994
remove UNKNOWN_DOXYGEN_COMMENT

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14459 bac0169d-1eea-4375-b5f6-f89d2ced9994
Set proper test types


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14460 bac0169d-1eea-4375-b5f6-f89d2ced9994
Print correct charges for core-shell atoms


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14461 bac0169d-1eea-4375-b5f6-f89d2ced9994
Dashboard: Add timeout to report fetching

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14462 bac0169d-1eea-4375-b5f6-f89d2ced9994
Dashboard: Fix detection of missing DEFAULT(NONE)

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14463 bac0169d-1eea-4375-b5f6-f89d2ced9994
rtp: changing default number of MCWEENY_MAX_ITER input parameter

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14464 bac0169d-1eea-4375-b5f6-f89d2ced9994
rtp: forgot to reset some of the regtests

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14465 bac0169d-1eea-4375-b5f6-f89d2ced9994
Adjust tolerance

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14466 bac0169d-1eea-4375-b5f6-f89d2ced9994