Commit 8a02cc16 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari) Committed by Martina Stella
Browse files

Turbomole: further cleanup of unused code-specific meta-data

parent 54e0eeaa
......@@ -406,16 +406,6 @@
"superNames": [
"section_system"
]
}, {
"description": "Norm of the total energy at each iteration",
"dtypeStr": "f",
"name": "x_turbomole_energy_norm_scf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Total energy contribution from one-electron integrals",
"dtypeStr": "f",
......@@ -434,16 +424,6 @@
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Tolerance of the total energy at each iteration",
"dtypeStr": "f",
"name": "x_turbomole_energy_tolerance_scf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Total energy contribution from two-electron integrals",
"dtypeStr": "f",
......@@ -463,15 +443,6 @@
"superNames": [
"x_turbomole_section_eigenvalues_GW"
]
}, {
"description": "Charge per atom",
"dtypeStr": "f",
"name": "x_turbomole_geometry_atom_charge",
"repeats": true,
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Determines whether a geoemtry optimization is converged.",
"dtypeStr": "C",
......@@ -481,29 +452,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Hartree-Fock Total Energy",
"dtypeStr": "f",
"name": "x_turbomole_HF_total_energy_final",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Irreducible representation the eigenstates belong to",
"dtypeStr": "C",
"name": "x_turbomole_irreducible_representation",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Maximum multipole moment used in the PCEEM embedding",
"dtypeStr": "i",
......@@ -598,26 +546,6 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Version of the program that was used. Should contain either the official version name or the referenze hashtag of a git repository as well as the location of the repository.",
"dtypeStr": "C",
"name": "x_turbomole_program_version",
"repeats": false,
"shape": [],
"superNames": [
"program_info"
]
}, {
"description": "Perturbation theory total energies",
"dtypeStr": "f",
"name": "x_turbomole_PT_total_energy_final",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "section for the eigenvalues of a GW calculation (at present only pertubative G0W0)",
"kindStr": "type_section",
......
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