Commit aee3e8d9 authored by Chibani, Wael (wlc)'s avatar Chibani, Wael (wlc)
Browse files

Meta data for the self-consistent GW parsing

parent a8d6f410
......@@ -1199,7 +1199,83 @@
"superNames": [
"fhi_aims_section_vdW_TS"
],
"units": "J"
"units": "J"
}, {
"description": "scGW total energy at each iteration calculated using the Galitskii-Migdal formula",
"dtypeStr": "f",
"name": "fhi_aims_scgw_galitskii_migdal_total_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW kinetic energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_scgw_kinetic_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW sum of eigenvalues calculated from the trace over the Hamiltonian times the Greens function matrices",
"dtypeStr": "f",
"name": "fhi_aims_scgw_hartree_energy_sum_eigenvalues_scf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW correlation energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_energy_scgw_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "scGW single particle energy at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_single_particle_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "The RPA correlation energy calculated from the Green's functions of the scGW at each iteration",
"dtypeStr": "f",
"name": "fhi_aims_scgw_rpa_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Fit acccuracy for the Fast-Fourier Transforms necessary in the scGW formalism",
"dtypeStr": "f",
"name": "fhi_aims_poles_fit_accuracy",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
"kindStr": "type_section",
......
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