[IUCr Home Page] [CIF Home Page]


Electron density dictionary (rhoCIF) version 1.0.1

Revision history

 1999-07-07   Created as rhoCIF dictionary by P.R. Mallinson.

 2000-10-13   Simplified CIF structure into two loops,
              corresponding to newly-defined categories atom_rho
              and atom_local. Introduced reference to multipole
              formalism, more rigorous definition of local axis
              systems, and rationalised definition of dummy atoms.
              Clarified example of use of dummy atom.

 2000-10-16   Additions and changes made by I.D.Brown to bring the
              dictionary into better conformance with the other CIF
              dictionaries.  Category definitions added.  Category
              names changed to atom_local_axes and atom_rho_multipole.
              Items ordered alphabetically.

 2000-10-18   Removed ambiguities in description of _ATOM_LOCAL_AXES.
              Individual items in this category defined separately.
              Definition of core population Pc added. Substituted
              new example, with literature reference.

 2000-10-20   Version 0.5.  I.D.Brown.  Corrected datanames and some
              spelling. added the equation for the electron density
              to the definition.

 2000-10-23   Further clarification of _ATOM_LOCAL_AXES definition.

 2002-03-04   Version 0.61. I.D.Brown. Addition of parent links and
              enumeration lists.

 2002-10-18   Version 0.62. I.D.Brown. Further additions to the
              atom_rho_multipole category based on input from
              Paul Mallinson. Tightening up of definitions.
              _atom_local_axes_label changed to
              _atom_local_axes_atom_label to conform to CIF style.

 2002-10-31   Version 0.63. P.R. Mallinson and I.D. Brown. Amended
              descriptions of rho_core(r) and rho_valence(kr) in
              definitions which refer to them.

 2002-11-20   Version 0.64. P.R. Mallinson and I.D. Brown. Changed
              names _atom_rho_multipole_scat_*_source to

 2003-06-04   Version 0.65. P.R. Mallinson. Changed kappa',
              kappa" nomenclature to kappa, kappa'.

 2003-06-14   Version 0.66. B. McMahon. Fixed a few typos; added a
              _definition for _atom_site_label explaining its extension
              to the core definition; added _definition to the category
              overviews; tidied up layout and other stylistic edits.

 2003-07-02   Version 0.67. P.R. Mallinson. Expanded category overview
              definitions and _atom_rho_multipole_*_source definitions.
              Specified summation ranges in expressions used in
              _atom_rho_multipole_* definitions.

 2003-07-11   Version 0.68. B. McMahon. Implemented Paul's fix for index
              ranges -l <= m <= l, and moved the example in the *_source
              items as suggested by IDB.

 2003-08-19   Version 0.69. I.D.Brown.  Made minor corrections suggested
              during final COMCIFS approval which was received on this date.

 2003-08-19   Release version 1.0. IUCr.

 2005-01-20 NJ Ashcroft: minor corrections to hyphenation, spelling and

 2005-06-14 NJ Ashcroft: category overview added for ATOM_SITE