Commit 25ad98e6 authored by Franz Knuth's avatar Franz Knuth
Browse files

common: reworked atomic_multipoles

parent 1ba4049e
...@@ -166,16 +166,24 @@ ...@@ -166,16 +166,24 @@
"section_atomic_multipoles" "section_atomic_multipoles"
] ]
}, { }, {
"description": "l and m value of the multipoles", "description": "Tuples of l and m values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "i", "dtypeStr": "i",
"name": "atomic_multipole_lm", "name": "atomic_multipole_lm",
"shape": [ "shape": [
2, "number_of_atomic_multipoles",
"section_atomic_multipoles" 2
], ],
"superNames": [ "superNames": [
"section_atomic_multipoles" "section_atomic_multipoles"
] ]
}, {
"description": "String describing what the integer numbers of m in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "C",
"name": "atomic_multipole_m_kind",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, { }, {
"description": "value of the dipole (or monopole/charge for l = 0) of each atom calculated of atomic_multipole_kind", "description": "value of the dipole (or monopole/charge for l = 0) of each atom calculated of atomic_multipole_kind",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -1620,7 +1628,7 @@ ...@@ -1620,7 +1628,7 @@
"section_k_band" "section_k_band"
] ]
}, { }, {
"description": "string describing the method used to obtain the multipoles", "description": "number of lm combinations for which atomic multipoles are given",
"dtypeStr": "i", "dtypeStr": "i",
"kindStr": "type_dimension", "kindStr": "type_dimension",
"name": "number_of_atomic_multipoles", "name": "number_of_atomic_multipoles",
......
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