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Corrected referenced data names in the save_rho_* saveframes #487

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Mar 29, 2024
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Corrected referenced data names in the save_rho_* saveframes #487

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25 changes: 14 additions & 11 deletions templ_attr.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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])
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for the atom specified in _atom_rho_multipole.atom_label.
;
_type.purpose Measurand
_type.source Derived
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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).
;
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