diff --git a/templ_attr.cif b/templ_attr.cif index e520cd2..4544b6a 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -10,7 +10,7 @@ data_TEMPL_ATTR _dictionary.title TEMPL_ATTR _dictionary.class Template _dictionary.version 1.4.11 - _dictionary.date 2023-11-13 + _dictionary.date 2024-03-28 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif _dictionary.ddl_conformance 4.2.0 _description.text @@ -87,11 +87,11 @@ save_atom_site_id save_rho_coeff - _definition.update 2021-03-01 + _definition.update 2024-03-28 _description.text ; - Specifies a multipole population coefficients P(l,m) for - the atom identified in atom_rho_multipole.atom_label. + Specifies a multipole population coefficient P(l,m) for + the atom identified in _atom_rho_multipole.atom_label. ; _type.purpose Measurand _type.source Derived @@ -103,13 +103,13 @@ save_rho_coeff save_rho_kappa - _definition.update 2021-03-01 + _definition.update 2024-03-28 _description.text ; A radial function expansion-contraction coefficient - (κ = atom_rho_multipole_kappa.base and - κ'(l) = atom_rho_multipole_kappa.prime[l]) - for the atom specified in atom_rho_multipole.atom_label. + (κ = _atom_rho_multipole_kappa.base and + κ'(l) = _atom_rho_multipole_kappa.prime[l]) + for the atom specified in _atom_rho_multipole.atom_label. ; _type.purpose Measurand _type.source Derived @@ -121,12 +121,12 @@ save_rho_kappa save_rho_slater - _definition.update 2023-01-13 + _definition.update 2024-03-28 _description.text ; Items used when the radial dependence of the valence electron density, R(κ'(l),l,r), of the atom specified in - atom_rho_multipole.atom_label is expressed as a Slater-type + _atom_rho_multipole.atom_label is expressed as a Slater-type function [Hansen & Coppens (1978), equation (3)] ; _type.purpose Measurand @@ -1023,7 +1023,7 @@ save_display_colour Updated description of _site_symmetry. ; - 1.4.11 2023-11-13 + 1.4.11 2024-03-28 ; # Please update the date above and describe the change below until # ready for the next release @@ -1040,4 +1040,7 @@ save_display_colour Changed the _type.source attribute of all SU data items to 'Related'. Removed the _name.category_id attribute from the 'matrix_w' save frame. + + Corrected referenced data names (e.g. atom_rho_multipole.atom_label + -> _atom_rho_multipole.atom_label) in the save_rho_* saveframes (bm). ;