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 @@
]
}, {
"description": "Charge of the atom type in au.",
"dtypeStr": "C",
"dtypeStr": "f",
"name": "atom_type_charge",
"shape": [],
"superNames": [
"section_atom_type"
]
}, {
"description": "Mass of the atom type in au.",
"dtypeStr": "C",
"description": "Mass of the atom type in kg.",
"dtypeStr": "f",
"name": "atom_type_mass",
"shape": [],
"superNames": [
"section_atom_type"
]
],
"units": "kg"
}, {
"description": "Name (label) of the atom type.",
"dtypeStr": "C",
......
......@@ -458,6 +458,52 @@
"superNames": [
"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": "-",
"dtypeStr": "C",
......@@ -476,6 +522,25 @@
"superNames": [
"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": "-",
"dtypeStr": "f",
......@@ -598,6 +663,15 @@
"fhi_aims_controlInOut_method",
"settings_relativity"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_pure_gaussian",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -629,6 +703,16 @@
"description": "-",
"dtypeStr": "f",
"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": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -637,6 +721,7 @@
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlInOut_species_mass",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -646,6 +731,7 @@
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlInOut_species_name",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
......@@ -1048,6 +1134,7 @@
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_atom_species",
"repeats": true,
"superNames": [
"fhi_aims_controlInOut_method"
]
......@@ -1055,6 +1142,7 @@
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlInOut_basis_func",
"repeats": true,
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
......
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