Commit 669cb6f8 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

added gpaw to all.nomadmetainfo and updated gpaw meta info

parent c1d73fcf
......@@ -27,6 +27,8 @@
"relativePath": "dmol3.nomadmetainfo.json"
}, {
"relativePath": "vasp.nomadmetainfo.json"
}, {
"relativePath": "gpaw.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
......@@ -7,17 +7,25 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Target value (fixed) of the z component of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
"description": "atomic density matrices in the PAW formalism",
"dtypeStr": "f",
"name": "gpaw_fixed_spin_Sz",
"name": "x_gpaw_atomic_density_matrices",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Magnetic moments projected onto atoms. The sum givs the total magnetic moment ",
"description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
"dtypeStr": "f",
"name": "gpaw_magnetic_moments",
"name": "x_gpaw_fixed_spin_Sz",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Magnetic moments projected onto atoms. The sum gives the total magnetic moment",
"dtypeStr": "f",
"name": "x_gpaw_magnetic_moments",
"shape": [
"number_of_atoms"
],
......@@ -25,9 +33,25 @@
"section_single_configuration_calculation"
]
}, {
"description": "Value of the z component of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
"description": "projections in the PAW formalism (imaginary part)",
"dtypeStr": "f",
"name": "x_gpaw_projections_imag",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "projections in the PAW formalism (real part)",
"dtypeStr": "f",
"name": "x_gpaw_projections_real",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Value of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
"dtypeStr": "f",
"name": "gpaw_spin_Sz",
"name": "x_gpaw_spin_Sz",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......
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