Commit b537bc91 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari) Committed by Martina Stella

added metadata for zero-point vibrations correction

parent d7dcd59d
...@@ -1379,6 +1379,15 @@ ...@@ -1379,6 +1379,15 @@
"energy_type_X" "energy_type_X"
], ],
"units": "J" "units": "J"
}, {
"description": "Value for the converged zero-point vibrations energy calculated using the method described in zero_point_method , and used in energy_current .",
"dtypeStr": "f",
"name": "energy_zero_point",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"unit": "J"
}, { }, {
"description": "Kind of sampled ensemble stored in section_frame_sequence; valid values are defined in [ensemble_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).", "description": "Kind of sampled ensemble stored in section_frame_sequence; valid values are defined in [ensemble_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -4494,5 +4503,13 @@ ...@@ -4494,5 +4503,13 @@
"superNames": [ "superNames": [
"settings_XC" "settings_XC"
] ]
}, {
"description": "Describes the zero-point vibrations method. If skipped or an empty string is used, it means no zero-point vibrations correction is applied.",
"dtypeStr": "C",
"name": "zero_point_method",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}] }]
} }
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