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 @@
"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",
"name": "band_k_points",
"shape": [
......@@ -221,7 +221,7 @@
"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",
"name": "band_segm_start_end",
"shape": [
......
......@@ -42,6 +42,15 @@
"superNames": [
"section_k_band"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_band_segment",
"repeats": false,
"shape": [],
"superNames": [
"section_k_band"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -273,6 +282,60 @@
"fhi_aims_controlIn_method",
"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": "-",
"dtypeStr": "f",
......@@ -332,6 +395,15 @@
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_max_spin_channel",
"repeats": false,
"shape": [],
"superNames": [
"fhi_aims_controlInOut_method"
]
}, {
"description": "-",
"dtypeStr": "f",
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment