Commit 450ca9f8 authored by Chibani, Wael (wlc)'s avatar Chibani, Wael (wlc)
Browse files

Common: Fixed data type

Fhi-aims: Included the new meta-data for Gaussians/NAOs
parent 24dc6d57
...@@ -216,20 +216,21 @@ ...@@ -216,20 +216,21 @@
] ]
}, { }, {
"description": "Charge of the atom type in au.", "description": "Charge of the atom type in au.",
"dtypeStr": "C", "dtypeStr": "f",
"name": "atom_type_charge", "name": "atom_type_charge",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_atom_type" "section_atom_type"
] ]
}, { }, {
"description": "Mass of the atom type in au.", "description": "Mass of the atom type in kg.",
"dtypeStr": "C", "dtypeStr": "f",
"name": "atom_type_mass", "name": "atom_type_mass",
"shape": [], "shape": [],
"superNames": [ "superNames": [
"section_atom_type" "section_atom_type"
] ],
"units": "kg"
}, { }, {
"description": "Name (label) of the atom type.", "description": "Name (label) of the atom type.",
"dtypeStr": "C", "dtypeStr": "C",
......
...@@ -458,6 +458,52 @@ ...@@ -458,6 +458,52 @@
"superNames": [ "superNames": [
"fhi_aims_controlInOut_method" "fhi_aims_controlInOut_method"
] ]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_eff_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_gauss_alpha",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
],
"units": "m**-2"
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_basis_func_gauss_l",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlInOut_basis_func_gauss_N",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_gauss_weight",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "C", "dtypeStr": "C",
...@@ -476,6 +522,25 @@ ...@@ -476,6 +522,25 @@
"superNames": [ "superNames": [
"fhi_aims_section_controlInOut_atom_species" "fhi_aims_section_controlInOut_atom_species"
] ]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_occ",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_basis_func_primitive_gauss_alpha",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
],
"units": "m**-2"
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -598,6 +663,15 @@ ...@@ -598,6 +663,15 @@
"fhi_aims_controlInOut_method", "fhi_aims_controlInOut_method",
"settings_relativity" "settings_relativity"
] ]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_pure_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, { }, {
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -629,6 +703,16 @@ ...@@ -629,6 +703,16 @@
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_charge", "name": "fhi_aims_controlInOut_species_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_cut_pot",
"repeats": true,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"fhi_aims_section_controlInOut_atom_species" "fhi_aims_section_controlInOut_atom_species"
...@@ -637,6 +721,7 @@ ...@@ -637,6 +721,7 @@
"description": "-", "description": "-",
"dtypeStr": "f", "dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_mass", "name": "fhi_aims_controlInOut_species_mass",
"repeats": true,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"fhi_aims_section_controlInOut_atom_species" "fhi_aims_section_controlInOut_atom_species"
...@@ -646,6 +731,7 @@ ...@@ -646,6 +731,7 @@
"description": "-", "description": "-",
"dtypeStr": "C", "dtypeStr": "C",
"name": "fhi_aims_controlInOut_species_name", "name": "fhi_aims_controlInOut_species_name",
"repeats": true,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"fhi_aims_section_controlInOut_atom_species" "fhi_aims_section_controlInOut_atom_species"
...@@ -1048,6 +1134,7 @@ ...@@ -1048,6 +1134,7 @@
"description": "-", "description": "-",
"kindStr": "type_section", "kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_atom_species", "name": "fhi_aims_section_controlInOut_atom_species",
"repeats": true,
"superNames": [ "superNames": [
"fhi_aims_controlInOut_method" "fhi_aims_controlInOut_method"
] ]
...@@ -1055,6 +1142,7 @@ ...@@ -1055,6 +1142,7 @@
"description": "-", "description": "-",
"kindStr": "type_section", "kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_basis_func", "name": "fhi_aims_section_controlInOut_basis_func",
"repeats": true,
"superNames": [ "superNames": [
"fhi_aims_section_controlInOut_atom_species" "fhi_aims_section_controlInOut_atom_species"
] ]
......
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