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646. By Nick Papior on 2018-04-17

Fixed error in calculation of S in NC calculations

645. By Nick Papior on 2018-04-17

Fixed compilation after merge

644. By Nick Papior on 2018-04-17

Merged 4.1

643. By Nick Papior on 2018-04-17

Fixed printing of S to be spin magnetic moment (and not magnetic moment)

This is to conform in a uniform way with the current development.

642. By Nick Papior on 2017-02-04

Updated 4.1 branch

641. By Nick Papior on 2017-02-04

Fixed degree print-out and moved atoms_group to atom_group

640. By Nick Papior on 2016-12-27

Added reference test for the Mulliken print-out

Also updated all Makefile dependencies

639. By Nick Papior on 2016-12-27

Merged 4.1

638. By Nick Papior on 2016-12-27

Added complete Mulliken control

- Now users can control when and how the Mulliken charges
  are printed.

  Generally the Mulliken charges may be printed in:
    atom
    orbital
    atom+orbital
  methods.
  Generally all options related to what to print is controlled
  via the above names (instead of obscure integer values).

  1. The flag "Mulliken" controls what to print at each
     geometry step.
     By default it prints the atomic Mulliken charges
     in a simple tabular form.
  2. The flag "Mulliken.File" controls what to write
     to SystemLabel.<>.MULL files.
     If "atom" <> == atom and it will contain the
     atomic Mulliken charges
     If "orbital" <> == orb and it will contain the
     orbital Mulliken charges
     If "atom+orbital", then both of the above will
     be written.
     It can be disabled by supplying "none"
  3. Lastly, there is an advanced method which
     enables control of which atoms to print out the
     charges of.

     The block Mulliken.Groups contains a list of
     names that is off-loaded into

     Mulliken.Group.<>

     which contains the details:

     %block Mulliken.Groups
       group-1
     %endblock

     %block Mulliken.Group.group-1
       when scf|geometry/step

       method atom|orbital|atom+orbital

       atom <> # allows any input as the Geometry.Constraint

       not-atom <> # remove atoms

       group <> # offload the atoms into the Atoms.Group.<>
                # this may be combined with the above atom

     %endblock

- siesta now enables:
    Atoms.Group.<>
  which easily enables different modules to extract atomic
  indices.
  This may be used in many different places but is currently
  only used in Mulliken.Group.<>

637. By Nick Papior on 2016-12-21

Enabled file-deletions and io_free without closing

- m_os now enables deletion of files:
    call file_delete( filename )

- m_io now enables freeing a unit without closing,
  this is needed because the close clause requires
  an extra argument when requesting a deletion.
  We could have made it optional in the io_close
  function. But...