Commit f8f48793 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

removed Turbomole specific eigenvalue section, only kept irreducible representations

parent a692361f
......@@ -7,15 +7,6 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Occupation of single eigenfunction",
"dtypeStr": "f",
"name": "x_eigenvalues_occupation",
"repeats": true,
"shape": [],
"superNames": [
"x_turbomole_section_eigenvalues_list"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "x_turbomole_atom_forces_raw_x",
......@@ -393,15 +384,6 @@
"x_turbomole_section_eigenvalues_GW"
],
"units": "J"
}, {
"description": "Single eigenvalue",
"dtypeStr": "C",
"name": "x_turbomole_eigenvalue_eigenvalue_str",
"repeats": true,
"shape": [],
"superNames": [
"x_turbomole_section_eigenvalues_list"
]
}, {
"description": "Exact exchange energy at given eigenstate from perturbative GW",
"dtypeStr": "f",
......@@ -442,15 +424,6 @@
"x_turbomole_section_eigenvalues_GW"
],
"units": "J"
}, {
"description": "Occupation of single eigenfunction",
"dtypeStr": "C",
"name": "x_turbomole_eigenvalue_occupation_str",
"repeats": true,
"shape": [],
"superNames": [
"x_turbomole_section_eigenvalues_list"
]
}, {
"description": "Quasiparticle energy at a given eigenstate from perturbative GW",
"dtypeStr": "f",
......@@ -461,16 +434,6 @@
"x_turbomole_section_eigenvalues_GW"
],
"units": "J"
}, {
"description": "Single eigenvalue",
"dtypeStr": "f",
"name": "x_turbomole_eigenvalues_values",
"repeats": true,
"shape": [],
"superNames": [
"x_turbomole_section_eigenvalues_list"
],
"units": "J"
}, {
"description": " Coordinates of all systems centered about cell 0: Charge",
"dtypeStr": "f",
......@@ -655,22 +618,16 @@
],
"units": "J"
}, {
"description": "Irreducible representation of the eigenstate",
"dtypeStr": "C",
"name": "x_turbomole_irreducible_representation_state_str",
"repeats": true,
"shape": [],
"superNames": [
"x_turbomole_section_eigenvalues_list"
]
}, {
"description": "Irreducible representation of the eigenstate",
"description": "Irreducible representation the eigenstates belong to",
"dtypeStr": "C",
"name": "x_turbomole_irreducible_representation_state",
"repeats": true,
"shape": [],
"name": "x_turbomole_irreducible_representation",
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues"
],
"superNames": [
"x_turbomole_section_eigenvalues_list"
"section_eigenvalues"
]
}, {
"description": "Number of iteration",
......@@ -810,14 +767,6 @@
"superNames": [
"section_eigenvalues"
]
}, {
"description": "section for one list of eigenvalues",
"kindStr": "type_section",
"name": "x_turbomole_section_eigenvalues_list",
"repeats": true,
"superNames": [
"section_eigenvalues"
]
}, {
"description": "section for one list of XC functionals",
"kindStr": "type_section",
......
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