Commit 8943b891 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

edited Turbomole-specific SCF-meta data

parent e8127898
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the TURBOMOLE parser, all names are expected to start with turbomole_",
"description": "meta info used by the TURBOMOLE parser, all names are expected to start with x_turbomole_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
......@@ -365,7 +365,7 @@
"section_single_configuration_calculation"
]
}, {
"description": "-",
"description": "change of the eigenvalues in the current SCF iteration",
"dtypeStr": "f",
"name": "x_turbomole_delta_eigenvalues",
"shape": [],
......@@ -517,10 +517,9 @@
"section_scf_iteration"
]
}, {
"description": "1e-ENERGY",
"description": "Total energy contribution from one-electron integrals",
"dtypeStr": "f",
"name": "x_turbomole_energy_one_scf_iteration",
"repeats": true,
"name": "x_turbomole_energy_1electron_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
......@@ -546,10 +545,9 @@
"section_scf_iteration"
]
}, {
"description": "1e-ENERGY",
"description": "Total energy contribution from two-electron integrals",
"dtypeStr": "f",
"name": "x_turbomole_energy_two_scf_iteration",
"repeats": true,
"name": "x_turbomole_energy_2electron_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
......@@ -615,21 +613,27 @@
"section_run"
]
}, {
"description": "Maximal resid. norm for Fia-block",
"description": "Norm of the DIIS error in an SCF-iteration",
"dtypeStr": "f",
"name": "x_turbomole_max_res_norm_fia_block",
"name": "x_turbomole_norm_diis_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "Maximal resid. fock norm",
"description": "Maximal resid. norm for Fia-block in an SCF-iteration",
"dtypeStr": "f",
"name": "x_turbomole_max_res_norm_fock_norm",
"name": "x_turbomole_norm_fia_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Maximal resid. fock norm in an SCF-iteration",
"dtypeStr": "f",
"name": "x_turbomole_norm_fock_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
......@@ -668,21 +672,19 @@
"section_run"
]
}, {
"description": "-",
"description": "orbital with the largest residual norm for the Fia block in this iteration",
"dtypeStr": "C",
"name": "x_turbomole_orbital_name_fia_block",
"name": "x_turbomole_norm_fia_orbital_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
"description": "-",
"description": "orbital with the largest residual Fock norm in this iteration",
"dtypeStr": "C",
"name": "x_turbomole_orbital_name_fock_norm",
"name": "x_turbomole_norm_fock_orbital_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
]
}, {
......
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