Commit 74f6f995 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Changed the incorrect type of a public metainfo, added new cp2k specific ones.

parent e00b099c
......@@ -502,7 +502,7 @@
],
"unit": "Pa**3"
}, {
"description": "The eigenvalues of the stress tensor from biggest to lowest.",
"description": "The eigenvalues of the stress tensor.",
"dtypeStr": "f",
"name": "x_cp2k_stress_tensor_eigenvalues",
"shape": [
......@@ -513,7 +513,7 @@
],
"unit": "Pa"
}, {
"description": "The eigenvectors of the stress tensor. The vector correponding to the ith eigenvalue is placed as the ith column of the matrix.",
"description": "The eigenvectors of the stress tensor.",
"dtypeStr": "f",
"name": "x_cp2k_stress_tensor_eigenvectors",
"shape": [
......@@ -1050,6 +1050,115 @@
"superNames": [
"section_method"
]
}, {
"description": "Information about all the atomic kinds in this Quickstep calculation.",
"kindStr": "type_section",
"name": "x_cp2k_section_atomic_kinds",
"superNames": [
"x_cp2k_section_quickstep_settings"
]
}, {
"description": "Information one atomic kind.",
"kindStr": "type_section",
"name": "x_cp2k_section_atomic_kind",
"superNames": [
"x_cp2k_section_atomic_kinds"
]
}, {
"description": "The atomic kind number. For each element there may be multiple kinds specified. This number differentiates them. Not the atomic number.",
"dtypeStr": "i",
"name": "x_cp2k_kind_number",
"shape": [],
"superNames": [
"x_cp2k_section_atomic_kind"
]
}, {
"description": "The element symbol for this atomic kind.",
"dtypeStr": "C",
"name": "x_cp2k_kind_element_symbol",
"shape": [],
"superNames": [
"x_cp2k_section_atomic_kind"
]
}, {
"description": "The number of atoms with this kind.",
"dtypeStr": "C",
"name": "x_cp2k_kind_number_of_atoms",
"shape": [],
"superNames": [
"x_cp2k_section_atomic_kind"
]
}, {
"description": "Description of the basis set used for this kind.",
"kindStr": "type_section",
"name": "x_cp2k_section_kind_basis_set",
"superNames": [
"x_cp2k_section_atomic_kind"
]
}, {
"description": "The name of the orbital basis set used for this kind.",
"dtypeStr": "C",
"name": "x_cp2k_kind_basis_set_name",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Number of orbital shell sets.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_number_of_orbital_shell_sets",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Number of orbital shells.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_number_of_orbital_shells",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Number of primitive Cartesian functions.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_number_of_primitive_cartesian_functions",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Number of Cartesian basis functions.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_number_of_cartesian_basis_functions",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Number of spherical basis functions.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_number_of_spherical_basis_functions",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "Norm type.",
"dtypeStr": "i",
"name": "x_cp2k_basis_set_norm_type",
"shape": [],
"superNames": [
"x_cp2k_section_kind_basis_set"
]
}, {
"description": "The plane-wave cutoff for the auxiliary basis.",
"dtypeStr": "f",
"name": "x_cp2k_plane_wave_cutoff",
"shape": [],
"superNames": [
"x_cp2k_section_quickstep_settings"
]
}, {
"description": "Indicates the restriction applied for the spin (e.g. RKS).",
"dtypeStr": "C",
......
......@@ -1478,7 +1478,7 @@
]
}, {
"description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.",
"dtypeStr": "C",
"dtypeStr": "i",
"name": "method_atom_kind_atom_number",
"shape": [],
"superNames": [
......
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