Commit 6184e0fe authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

Added band_structure_kind, dos_kind, and reverted changes

to calculation_method_kind
parent cbba50bd
...@@ -372,6 +372,16 @@ ...@@ -372,6 +372,16 @@
"section_k_band_segment_normalized" "section_k_band_segment_normalized"
] ]
}, },
{
"description": "String to specify the kind of band structure (either electronic or vibrational).",
"dtypeStr": "C",
"name": "band_structure_kind",
"repeats": false,
"shape": [],
"superNames": [
"section_k_band"
]
},
{ {
"description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.", "description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -511,7 +521,7 @@ ...@@ -511,7 +521,7 @@
] ]
}, },
{ {
"description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative\n- phononic.", "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "calculation_method_kind", "name": "calculation_method_kind",
"repeats": false, "repeats": false,
...@@ -628,6 +638,16 @@ ...@@ -628,6 +638,16 @@
"section_dos" "section_dos"
] ]
}, },
{
"description": "String to specify the kind of density of states (either electronic or vibrational).",
"dtypeStr": "C",
"name": "dos_kind",
"repeats": false,
"shape": [],
"superNames": [
"section_dos"
]
},
{ {
"description": "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The actual adopted convention is specified by dos_m_kind.", "description": "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The actual adopted convention is specified by dos_m_kind.",
"dtypeStr": "i", "dtypeStr": "i",
......
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