prettify

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14837 bac0169d-1eea-4375-b5f6-f89d2ced9994
reset missing files

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14838 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14839 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14840 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14841 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14842 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tolerance

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14843 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14844 bac0169d-1eea-4375-b5f6-f89d2ced9994
ADMM[QPS]; ADMM correction functional from input;
Forces, stress for all methods, LSD, 7 new regtests (Jan Wilhelm)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14845 bac0169d-1eea-4375-b5f6-f89d2ced9994
remove doxify warnings, break long line, remve unsed variable

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14846 bac0169d-1eea-4375-b5f6-f89d2ced9994
Refactored version of the doxify script, including correct handling of
FUNCTIONs with implicit return variables and parameters called 'RESULT'.
Includes Log4Perl module for those perl environments where it is not
installed. (Jeremy Nowell)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14847 bac0169d-1eea-4375-b5f6-f89d2ced9994
Atomic energies/stress handling of output files (Yannick Misteli)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14848 bac0169d-1eea-4375-b5f6-f89d2ced9994
ADMM OpenMP, reset tests


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14849 bac0169d-1eea-4375-b5f6-f89d2ced9994
Update the doxygen headers using the new script (including
instantiating templates), plus some prettification.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14850 bac0169d-1eea-4375-b5f6-f89d2ced9994
Relax the tolerance on one test due to OpenM


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14851 bac0169d-1eea-4375-b5f6-f89d2ced9994
Workaround for intel compiler to reduce Openmp stack usage (Fiona Reid)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14852 bac0169d-1eea-4375-b5f6-f89d2ced9994
Remove s_mstruct_changed issue in qs_force.F when calculating RI-MP2 gradients.
Added a warning to avoid the usage of SCREEN_ON_INITIAL_P in RI-MP2 gradients calculation.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14853 bac0169d-1eea-4375-b5f6-f89d2ced9994
Remove transitional flag dealloc from qs_ks_did_change()

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14854 bac0169d-1eea-4375-b5f6-f89d2ced9994
Merge remote-tracking branch 'upstream/master'

Conflicts:
	cp2k/src/admm_methods.F
	cp2k/src/admm_types.F
	cp2k/src/cp_control_utils.F
	cp2k/src/hfx_admm_utils.F
	cp2k/src/hfx_energy_potential.F
	cp2k/src/input_cp2k_dft.F
	cp2k/src/qs_integrate_potential_product.F
	cp2k/src/qs_ks_methods.F
	cp2k/src/qs_ks_types.F
	cp2k/src/qs_ks_utils.F
	cp2k/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp
	cp2k/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp
	cp2k/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp
	cp2k/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp
	cp2k/tests/QS/regtest-admm-qps/H2O-ADMMS.inp
	cp2k/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp
	cp2k/tests/QS/regtest-admm-qps/TEST_FILES
Cutting matrix (alpha|beta) in (q_alpha|q_beta) successful, see output