Makefile: Less invocations of discover_programs.py

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13730 bac0169d-1eea-4375-b5f6-f89d2ced9994
Makefile: Run discover_programs.py only once

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13731 bac0169d-1eea-4375-b5f6-f89d2ced9994
Some cleaning and reorganization of the integrate potential routines.
Expose some dependencies, change priority of optional arguments.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13732 bac0169d-1eea-4375-b5f6-f89d2ced9994
add a choice between pdgemm and pdsyrk for rpa


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13733 bac0169d-1eea-4375-b5f6-f89d2ced9994
enable switch-off of multipole section for periodic QMMM

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13734 bac0169d-1eea-4375-b5f6-f89d2ced9994
polish documentation for multipole section

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13735 bac0169d-1eea-4375-b5f6-f89d2ced9994
density restart from scf_wfn/clean up (Samuel Andermatt)

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13736 bac0169d-1eea-4375-b5f6-f89d2ced9994
New functional wB97X-V (Mardirossian and Head-Gordon, PCCP DOI:
10.1039/c3cp54374a) NOT TESTED


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13737 bac0169d-1eea-4375-b5f6-f89d2ced9994
Removed warning concerning untested code.

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13738 bac0169d-1eea-4375-b5f6-f89d2ced9994
BugFix for zero-sized FFTs in PW_CUDA case.

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13739 bac0169d-1eea-4375-b5f6-f89d2ced9994
Refactoring: Dispersion energy, remove/expose hidden dependencies


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13740 bac0169d-1eea-4375-b5f6-f89d2ced9994
Forgotten file to last commit


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13741 bac0169d-1eea-4375-b5f6-f89d2ced9994
Refactoring: dispersion environment


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13742 bac0169d-1eea-4375-b5f6-f89d2ced9994
Add plan_packages.py tool

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13743 bac0169d-1eea-4375-b5f6-f89d2ced9994
clarify error message


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13744 bac0169d-1eea-4375-b5f6-f89d2ced9994
reorder


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13745 bac0169d-1eea-4375-b5f6-f89d2ced9994
more package plans


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13746 bac0169d-1eea-4375-b5f6-f89d2ced9994
Correct shape of fft_scratch's in PW_CUDA case.

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13747 bac0169d-1eea-4375-b5f6-f89d2ced9994
Correctly initiallize optional variable for all possible cases.


git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13748 bac0169d-1eea-4375-b5f6-f89d2ced9994
prettify

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@13749 bac0169d-1eea-4375-b5f6-f89d2ced9994