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Fix atom rho multipole child categories #6

Merged
merged 4 commits into from
Apr 3, 2024
Merged

Fix atom rho multipole child categories #6

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2279b13
Declare several ATOM_RHO_MULTIPOLE_* categories as looped.
vaitkus Apr 1, 2024
85d0a93
Correct category name of _atom_rho_multipole_radial_slater.atom_label.
vaitkus Apr 1, 2024
a7f3ad2
Change the source of the _atom_rho_multipole_*.list_su to 'Related'.
vaitkus Apr 1, 2024
d19b135
Merge branch 'master' into fix-atom-rho-multipole-child-categories
jamesrhester Apr 3, 2024
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97 changes: 85 additions & 12 deletions cif_rho.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ data_CIF_RHO
_dictionary.title Cif_rho
_dictionary.class Instance
_dictionary.version 2.0.3
_dictionary.date 2024-03-28
_dictionary.date 2024-04-02
_dictionary.uri
;\
https://raw.githubusercontent.com/COMCIFS/Electron_Density_\
Expand Down Expand Up @@ -651,14 +651,35 @@ save_ATOM_RHO_MULTIPOLE_COEFF

_definition.id ATOM_RHO_MULTIPOLE_COEFF
_definition.scope Category
_definition.class Set
_definition.update 2014-06-20
_definition.class Loop
_definition.update 2024-04-02
_description.text
;
Category defining multipole population coefficients P(l,m).
;
_name.category_id ATOM_RHO_MULTIPOLE
_name.object_id ATOM_RHO_MULTIPOLE_COEFF
_category_key.name '_atom_rho_multipole_coeff.atom_label'

save_

save_atom_rho_multipole_coeff.atom_label

_definition.id '_atom_rho_multipole_coeff.atom_label'
_definition.update 2024-04-02
_description.text
;
An atom site label that serves as the ATOM_RHO_MULTIPOLE_COEFF category key.
It should only be used when items from the ATOM_RHO_MULTIPOLE_COEFF and
ATOM_RHO_MULTIPOLE categories are looped in separate lists.
;
_name.category_id atom_rho_multipole_coeff
_name.object_id atom_label
_name.linked_item_id '_atom_rho_multipole.atom_label'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word

save_

Expand Down Expand Up @@ -744,7 +765,7 @@ save_
save_atom_rho_multipole_coeff.list_su

_definition.id '_atom_rho_multipole_coeff.list_su'
_definition.update 2022-10-17
_definition.update 2024-04-02
_description.text
;
Standard uncertainty of _atom_rho_multipole_coeff.list.
Expand All @@ -753,7 +774,7 @@ save_atom_rho_multipole_coeff.list_su
_name.object_id list_su
_name.linked_item_id '_atom_rho_multipole_coeff.list'
_type.purpose SU
_type.source Derived
_type.source Related
_type.container List
_type.dimension '[27]'
_type.contents Real
Expand Down Expand Up @@ -1571,14 +1592,35 @@ save_ATOM_RHO_MULTIPOLE_KAPPA

_definition.id ATOM_RHO_MULTIPOLE_KAPPA
_definition.scope Category
_definition.class Set
_definition.update 2014-06-20
_definition.class Loop
_definition.update 2024-04-02
_description.text
;
Category defining radial function expansion-contraction coefficients
;
_name.category_id ATOM_RHO_MULTIPOLE
_name.object_id ATOM_RHO_MULTIPOLE_KAPPA
_category_key.name '_atom_rho_multipole_kappa.atom_label'

save_

save_atom_rho_multipole_kappa.atom_label

_definition.id '_atom_rho_multipole_kappa.atom_label'
_definition.update 2024-04-02
_description.text
;
An atom site label that serves as the ATOM_RHO_MULTIPOLE_KAPPA category key.
It should only be used when items from the ATOM_RHO_MULTIPOLE_KAPPA and
ATOM_RHO_MULTIPOLE categories are looped in separate lists.
;
_name.category_id atom_rho_multipole_kappa
_name.object_id atom_label
_name.linked_item_id '_atom_rho_multipole.atom_label'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word

save_

Expand Down Expand Up @@ -1829,14 +1871,36 @@ save_ATOM_RHO_MULTIPOLE_RADIAL_SLATER

_definition.id ATOM_RHO_MULTIPOLE_RADIAL_SLATER
_definition.scope Category
_definition.class Set
_definition.update 2014-06-20
_definition.class Loop
_definition.update 2024-04-02
_description.text
;
Category defining multipole population coefficients P(l,m).
;
_name.category_id ATOM_RHO_MULTIPOLE
_name.object_id ATOM_RHO_MULTIPOLE_RADIAL_SLATER
_category_key.name '_atom_rho_multipole_radial_slater.atom_label'

save_

save_atom_rho_multipole_radial_slater.atom_label

_definition.id '_atom_rho_multipole_radial_slater.atom_label'
_definition.update 2024-04-02
_description.text
;
An atom site label that serves as the ATOM_RHO_MULTIPOLE_RADIAL_SLATE
category key. It should only be used when items from the
ATOM_RHO_MULTIPOLE_RADIAL_SLATER and ATOM_RHO_MULTIPOLE categories are
looped in separate lists.
;
_name.category_id atom_rho_multipole_radial_slater
_name.object_id atom_label
_name.linked_item_id '_atom_rho_multipole.atom_label'
_type.purpose Link
_type.source Related
_type.container Single
_type.contents Word

save_

Expand Down Expand Up @@ -1931,7 +1995,7 @@ save_
save_atom_rho_multipole_radial_slater.list_su

_definition.id '_atom_rho_multipole_radial_slater.list_su'
_definition.update 2022-10-17
_definition.update 2024-04-02
_description.text
;
Standard uncertainty of _atom_rho_multipole_radial_slater.list.
Expand All @@ -1940,7 +2004,7 @@ save_atom_rho_multipole_radial_slater.list_su
_name.object_id list_su
_name.linked_item_id '_atom_rho_multipole_radial_slater.list'
_type.purpose SU
_type.source Derived
_type.source Related
_type.container List
_type.dimension '[10]'
_type.contents Real
Expand Down Expand Up @@ -2184,9 +2248,18 @@ save_
;
Update import statements, improve DDLm conformance.
;
2.0.3 2024-03-28
2.0.3 2024-04-02
;
Further improve DDLm conformance. Add missing su data names.

Changed _dictionary.namespace from CifRho to CifCore (bm).

Declared the ATOM_RHO_MULTIPOLE_COEFF, ATOM_RHO_MULTIPOLE_KAPPA and
ATOM_RHO_MULTIPOLE_RADIAL_SLATER categories as looped. Added the
_atom_rho_multipole_coeff.atom_label,
_atom_rho_multipole_kappa.atom_label and
_atom_rho_multipole_radial_slater.atom_label data items. (AV)

Changed the source of the _atom_rho_multipole_coeff.list_su and
_atom_rho_multipole_radial_slater.list_su data items to 'Related'.
;
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