Commit 1927a773 authored by Henning Glawe's avatar Henning Glawe

add common metaInfo for single-particle state reference energies

In metals, or when smearing is applied to occupations:
energy_reference_fermi             - Fermi energy

In insulators or finite systems:
energy_reference_highest_occupied  - HOMO energy
energy_reference_lowest_unoccupied - LUMO energy
parent 041e98d6
......@@ -123,6 +123,39 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
"dtypeStr": "f",
"name": "energy_reference_fermi",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr": "f",
......
......@@ -950,6 +950,16 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Some energy used as reference point.",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "energy_type_reference",
"shape": [],
"superNames": [
"energy_value"
],
"units": "J"
}, {
"description": "Some kind of (converged) van der Waals energy.",
"dtypeStr": "f",
......
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