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cp2k/tests/Fist/sample_pot/multi_frag_pot
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Teodoro Laino 399671a66e more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 
possible define a single molecule with PSFs of fragments and explicitly declaring
the further terms.. This required a reorganization both of the input sections (sorry about that guys!!)
but also in the code handling the reading and post_process of PSF info.
Few regtests added and changed  the syntax of MOL_SET in MC regtests.
Added also a preliminary section of the new free energy method(not working yet).


svn-origin-rev: 5958
2007-04-19 21:29:41 +00:00
..
full.pot more and more closer to FE-PQA: empowering the MOL_SET feature.. now it is 2007-04-19 21:29:41 +00:00