Electron density dictionary (rhoCIF) version 1.0.1
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
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
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