Commit 261db6a9 authored by Henning Glawe's avatar Henning Glawe

common: define single-particle energy reference points also for scf_iteration

parent fff55cb0
......@@ -156,6 +156,39 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_fermi_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"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",
......
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