BugFix: Initialize and finalize libdbcsr.

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13805 bac0169d-1eea-4375-b5f6-f89d2ced9994
emd: Output the complex occupation of P

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13806 bac0169d-1eea-4375-b5f6-f89d2ced9994
add missing linebreak

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13807 bac0169d-1eea-4375-b5f6-f89d2ced9994
Writing of XC functional information in separate routine.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13808 bac0169d-1eea-4375-b5f6-f89d2ced9994
prettify

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13809 bac0169d-1eea-4375-b5f6-f89d2ced9994
emd:Adding option of McWeeny purification

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13810 bac0169d-1eea-4375-b5f6-f89d2ced9994
Add flexibility to dispersion output routine


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13811 bac0169d-1eea-4375-b5f6-f89d2ced9994
LRIGPW forces

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13812 bac0169d-1eea-4375-b5f6-f89d2ced9994
Move neighborlists for pairpotential dispersion from
qs_env to dispersion_env


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13813 bac0169d-1eea-4375-b5f6-f89d2ced9994
pretty


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13814 bac0169d-1eea-4375-b5f6-f89d2ced9994
Improve error message to help when PP name is not found in the PP
library file


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13815 bac0169d-1eea-4375-b5f6-f89d2ced9994
emd:better output,option for more McWeeny steps

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13816 bac0169d-1eea-4375-b5f6-f89d2ced9994
Bug fix (introduced in version 2.4) to D3 dispersion energy.
This bug shows up for atoms with extreme coordination numbers.
Bug fix will be back ported to version 2.4 and 2.5 branches. 


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13817 bac0169d-1eea-4375-b5f6-f89d2ced9994
prettify

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13820 bac0169d-1eea-4375-b5f6-f89d2ced9994
emd: Fixing issue with unitialized filter parameter

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13821 bac0169d-1eea-4375-b5f6-f89d2ced9994
re-enable testing of FFTW3 again (Kevin, Alfio)


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13822 bac0169d-1eea-4375-b5f6-f89d2ced9994
fix MPI communicator leak in qmmm.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13823 bac0169d-1eea-4375-b5f6-f89d2ced9994
fix more leaking MPI communicators


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13824 bac0169d-1eea-4375-b5f6-f89d2ced9994
fix one more case of communicator leakage


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13825 bac0169d-1eea-4375-b5f6-f89d2ced9994
emd:Improving output

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13826 bac0169d-1eea-4375-b5f6-f89d2ced9994