Commit a5be5bc2 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

added shapes to arrays

parent 70b2d244
......@@ -10,9 +10,11 @@
"description": "atomic density matrices in the PAW formalism",
"dtypeStr": "f",
"name": "x_gpaw_atomic_density_matrices",
"shape": [],
"shape": [
"number_of_spin_channels, x_gpaw_number_of_packed_ap_elements"
],
"superNames": [
"section_single_configuration_calculation"
"x_gpaw_section_paw_method"
]
}, {
"description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
......@@ -32,11 +34,34 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "number of PAW projector matrix elements in packed format",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "x_gpaw_number_of_packed_ap_elements",
"shape": [],
"superNames": [
"x_gpaw_section_paw_method"
]
}, {
"description": "number of PAW projectors",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "x_gpaw_number_of_projectors",
"shape": [],
"superNames": [
"x_gpaw_section_paw_method"
]
}, {
"description": "projections in the PAW formalism (imaginary part)",
"dtypeStr": "f",
"name": "x_gpaw_projections_imag",
"shape": [],
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues",
"x_gpaw_number_of_projectors"
],
"superNames": [
"section_single_configuration_calculation"
]
......@@ -44,10 +69,23 @@
"description": "projections in the PAW formalism (real part)",
"dtypeStr": "f",
"name": "x_gpaw_projections_real",
"shape": [],
"shape": [
"number_of_spin_channels",
"number_of_eigenvalues_kpoints",
"number_of_eigenvalues",
"x_gpaw_number_of_projectors"
],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "GPAW PAW specific information",
"dtypeStr": "i",
"kindStr": "type_section",
"name": "x_gpaw_section_paw_method",
"superNames": [
"section_method"
]
}, {
"description": "Value of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.",
"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