Commit 0e48d360 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

renamed several Turbomole-specific meta-data and fixed incorrect classifications

parent 92782787
......@@ -278,20 +278,18 @@
}, {
"description": "type of the used correlation functional",
"dtypeStr": "C",
"name": "x_turbomole_controlInOut_functional_type_correlation",
"repeats": true,
"name": "x_turbomole_functional_type_correlation",
"shape": [],
"superNames": [
"x_turbomole_section_functionals"
"section_method"
]
}, {
"description": "type of the used exchange functional",
"dtypeStr": "C",
"name": "x_turbomole_controlInOut_functional_type_exchange",
"repeats": true,
"name": "x_turbomole_functional_type_exchange",
"shape": [],
"superNames": [
"x_turbomole_section_functionals"
"section_method"
]
}, {
"description": "The integration cells",
......@@ -774,10 +772,10 @@
"section_scf_iteration"
]
}, {
"description": "Final poetential energy",
"description": "Final potential energy",
"dtypeStr": "f",
"name": "x_turbomole_potential_energy_final",
"repeats": true,
"repeats": false,
"shape": [],
"superNames": [
"energy_component",
......@@ -863,14 +861,11 @@
}, {
"description": "Final value from the virial theorem",
"dtypeStr": "f",
"name": "x_turbomole_virial_theorem_final",
"repeats": true,
"name": "x_turbomole_virial_theorem",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -884,13 +879,10 @@
"description": "Final Wave Function Norm",
"dtypeStr": "f",
"name": "x_turbomole_wave_func_norm",
"repeats": true,
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
]
}, {
"description": "TODO:",
"dtypeStr": "f",
......
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