from CELL and defining instead units for A,B,C and ABC keywords. Added two more keywords
in COORD sections to have an additional and disentangled control of the units for
coordinates (UNIT and SCALEDi, in &COORD). Updating the whole bunch of regtests and
resetting 9 for numerics (due to the new conversion tools). Several cosmetics.
Moreover, this commit introduces the possibility to have units also for output quantities.
At the moment this keyword is supported only for a minor set of print_keys (essentially
the ones that were depending on the unit_of_length of cell). More work to do on this
topic in the future.
svn-origin-rev: 7967
In order to save memory and also to avoid a duplication of information it is possible to specify
just one single subsys when using multiple_force_eval (or different)..
This has been possible cleaning all referential calls to subsys.. The code now
is definitely more structured and cleaned.
At the same time several cleanings have been performed while I was working on the single files.
In particular structure_data has been moved to the print section of the motion section.
Same for printing subcell.. moved to the respective section in MM and DFT.
This reflects the idea of making logical partitions in the input.
Heavy lifting around (not just cosmetics).. regtest ok!
svn-origin-rev: 5942
are since now on computed analytically. Also the value of the integral for the limiting
case of two atoms aligned in the z direction is computed EXACTLY without performing
the limit. The old situation can be restored disablign the keyword ANALYTICAL_GRADIENTS in the
SE section.
New regtests. Resetting few qm/mm SE because of the use of analytical expressions.
waiting for the next wave...
svn-origin-rev: 5930
Two fully independent FORCE_EVAL sections can be around in the input. Thus, do not directly access them from the globenv%input_file, but use the force_env(section) directly.
force_env section now contains a flag indicating what method it describes. All now incorrect uses of globenv%input_file fixed.
svn-origin-rev: 5283
