Commit 841d4f49 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

common: adding atomic multipoles

parent 5e500255
......@@ -77,6 +77,36 @@
"configuration_core"
],
"units": "m"
}, {
"description": "string describing the method used to obtain the multipoles as described in the [atomic\\_multipole\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/metainfo/atomic-multipole-kind)",
"dtypeStr": "C",
"name": "atomic_multipole_kind",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "l and m value of the multipoles",
"dtypeStr": "i",
"name": "atomic_multipole_lm",
"shape": [
2,
"section_atomic_multipoles"
],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "value of the dipole (or monopole/charge for l = 0) of each atom calculated of atomic_multipole_kind",
"dtypeStr": "f",
"name": "atomic_multipole_value",
"shape": [
"number_of_atomic_multipoles",
"number_of_atoms"
],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "k band energies",
"dtypeStr": "f",
......@@ -1079,6 +1109,15 @@
"superNames": [
"section_k_band"
]
}, {
"description": "string describing the method used to obtain the multipoles",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atomic_multipoles",
"shape": [],
"superNames": [
"section_atomic_multipoles"
]
}, {
"description": "Total number of atoms",
"dtypeStr": "i",
......@@ -1341,6 +1380,13 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "multipoles (charges, dipole,...) for each atom",
"kindStr": "type_section",
"name": "section_atomic_multipoles",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Description of one or a sub group of basis functions in this basis set",
"kindStr": "type_section",
......
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