Commit ede969b9 authored by Franz Knuth's avatar Franz Knuth
Browse files

common: added fractional coordinates to description of k-points for the band segments

fhi_aims: added metadata for parsing of the band structure
parent 454b256e
...@@ -185,7 +185,7 @@ ...@@ -185,7 +185,7 @@
"section_k_band" "section_k_band"
] ]
}, { }, {
"description": "Coordinates of the k points actually building the band", "description": "Fractional coordinates of the k points (i.e. in the basis of the reciprocal lattice vectors) actually building the band",
"dtypeStr": "f", "dtypeStr": "f",
"name": "band_k_points", "name": "band_k_points",
"shape": [ "shape": [
...@@ -221,7 +221,7 @@ ...@@ -221,7 +221,7 @@
"section_k_band" "section_k_band"
] ]
}, { }, {
"description": "Coordinates of the start and end point of the segments sampled in the k-space", "description": "Fractional coordinates of the start and end point (i.e. in the basis of the reciprocal lattice vectors) of the segments sampled in the k-space",
"dtypeStr": "f", "dtypeStr": "f",
"name": "band_segm_start_end", "name": "band_segm_start_end",
"shape": [ "shape": [
......
...@@ -42,6 +42,15 @@ ...@@ -42,6 +42,15 @@
"superNames": [ "superNames": [
"section_k_band" "section_k_band"
] ]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_band_segment",
"repeats": false,
"shape": [],
"superNames": [
"section_k_band"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -273,6 +282,60 @@ ...@@ -273,6 +282,60 @@
"fhi_aims_controlIn_method", "fhi_aims_controlIn_method",
"settings_XC_functional" "settings_XC_functional"
] ]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_end1",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_end2",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_end3",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_start1",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_start2",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_band_segment_start3",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -332,6 +395,15 @@ ...@@ -332,6 +395,15 @@
"superNames": [ "superNames": [
"fhi_aims_controlInOut_method" "fhi_aims_controlInOut_method"
] ]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_max_spin_channel",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
......
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