Libxc v2.1


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14113 bac0169d-1eea-4375-b5f6-f89d2ced9994
Remove ^M characters at end of line which enable prettify again


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14114 bac0169d-1eea-4375-b5f6-f89d2ced9994
Adjust tolerance


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14115 bac0169d-1eea-4375-b5f6-f89d2ced9994
Promote the libxc version used by the regression tester from 2.0.1 to 2.2.0


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14116 bac0169d-1eea-4375-b5f6-f89d2ced9994
Re-apply reset for the regtester after libxc update


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14117 bac0169d-1eea-4375-b5f6-f89d2ced9994
Added trace conserving non-monotonic purification (TC2) : Jonathan Mullin


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14118 bac0169d-1eea-4375-b5f6-f89d2ced9994
Input Description Change (Leila)

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14119 bac0169d-1eea-4375-b5f6-f89d2ced9994
Add SCF cycles and tighter SCF convergence, this makes final result
numerically more stable


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14120 bac0169d-1eea-4375-b5f6-f89d2ced9994
Updated regtest page to list multiple 'external' testers, current
showing pdbg and ssmp from Matthias


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14121 bac0169d-1eea-4375-b5f6-f89d2ced9994
more tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14122 bac0169d-1eea-4375-b5f6-f89d2ced9994
Several improvements and bugs fixed in the auxiliary RI-MP2 basis
optimizer, added the BASIS_RI_cc-TZ file (tests/QS/ folder) containing
primary and RI auxiliary basis at TZ level for the most common elements.
Some additional files have been prettified.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14123 bac0169d-1eea-4375-b5f6-f89d2ced9994
I don't get it ...


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14124 bac0169d-1eea-4375-b5f6-f89d2ced9994
adjust tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14125 bac0169d-1eea-4375-b5f6-f89d2ced9994
more tol


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14126 bac0169d-1eea-4375-b5f6-f89d2ced9994
Add in flag __HAS_NO_SHARED_GLIBC to support systems like ARCHER where
the glibc.so is not available at runtime for whatever reason.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14127 bac0169d-1eea-4375-b5f6-f89d2ced9994
Replace __HAS_NO_GETLOG with __HAS_NO_SHARED_GLIBC in relevant arch
files


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14128 bac0169d-1eea-4375-b5f6-f89d2ced9994
And add the flag to a few more arch files


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14129 bac0169d-1eea-4375-b5f6-f89d2ced9994
Major refactoring of overlap and kinetic energy integrals.
New routines for basic integrals and refactoring of
buildup for overlap and kinetic energy matrices.
Many small changes to adapt to new routines.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14130 bac0169d-1eea-4375-b5f6-f89d2ced9994
Remove unused variable


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14131 bac0169d-1eea-4375-b5f6-f89d2ced9994
Bug fix for 2nd derivatives of overlap integrals


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14132 bac0169d-1eea-4375-b5f6-f89d2ced9994