Commit e8127898 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

removed Turbomole-specific variants of energies in public metadata

parent f8f48793
......@@ -528,10 +528,9 @@
],
"units": "J"
}, {
"description": "Damping of the 2e-CONTRIBUTIONS TO FOCK MATRIX",
"description": "Damping of the two-electron contributions to Fock matrix in the present SCF iteration",
"dtypeStr": "f",
"name": "x_turbomole_energy_scf_damping",
"repeats": true,
"name": "x_turbomole_damping_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
......@@ -546,28 +545,6 @@
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Total Energy for a given scf iteration",
"dtypeStr": "f",
"name": "x_turbomole_energy_total_scf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Final Total Energy",
"dtypeStr": "f",
"name": "x_turbomole_energy_total",
"repeats": true,
"shape": [],
"superNames": [
"section_run",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "1e-ENERGY",
"dtypeStr": "f",
......@@ -629,26 +606,6 @@
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Number of iteration",
"dtypeStr": "i",
"name": "x_turbomole_iteration_number",
"repeats": false,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Final kinetic Energy",
"dtypeStr": "f",
"name": "x_turbomole_kinetic_energy_final",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Maximum multipole moment used",
"dtypeStr": "i",
......@@ -787,17 +744,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Final (converged or not) Total Energy",
"dtypeStr": "f",
"name": "x_turbomole_total_energy_final",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Type of UHF molecular orbital",
"dtypeStr": "C",
......
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