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Commit 6ca092a8 authored by Lauri Himanen's avatar Lauri Himanen Committed by Martina Stella
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Added metainfos for vdW settings.

parent b537bc91
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meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json
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......@@ -1142,6 +1142,139 @@
"superNames": [
"x_cp2k_section_quickstep_settings"
]
}, {
"description": "Van der Waals settings.",
"kindStr": "type_section",
"name": "x_cp2k_section_vdw_settings",
"superNames": [
"settings_van_der_Waals",
"section_method"
]
}, {
"description": "Type of the van der Waals method.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_type",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "Name of the van der Waals method.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_name",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "Name of the BJ damping method.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_bj_damping_name",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "Cutoff radius of the van der Waals method.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_cutoff_radius",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "D2 settings.",
"kindStr": "type_section",
"name": "x_cp2k_section_vdw_d2_settings",
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "Scaling factor.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_scaling_factor",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d2_settings"
]
}, {
"description": "Exponential damping prefactor for the van der Waals method.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_damping_factor",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d2_settings"
]
}, {
"description": "Contains element-specific Van der Waals settings.",
"kindStr": "type_section",
"name": "x_cp2k_section_vdw_element_settings",
"superNames": [
"x_cp2k_section_vdw_d2_settings"
]
}, {
"description": "Name of the element.",
"dtypeStr": "C",
"name": "x_cp2k_vdw_parameter_element_name",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_element_settings"
]
}, {
"description": "C6 parameter.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_parameter_c6",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_element_settings"
]
}, {
"description": "Radius parameter.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_parameter_radius",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_element_settings"
]
}, {
"description": "D3 settings.",
"kindStr": "type_section",
"name": "x_cp2k_section_vdw_d3_settings",
"superNames": [
"x_cp2k_section_vdw_settings"
]
}, {
"description": "S6 scaling factor.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_s6_scaling_factor",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d3_settings"
]
}, {
"description": "SR6 scaling factor.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_sr6_scaling_factor",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d3_settings"
]
}, {
"description": "S8 scaling factor.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_s8_scaling_factor",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d3_settings"
]
}, {
"description": "Cutoff for CN calculation.",
"dtypeStr": "f",
"name": "x_cp2k_vdw_cn_cutoff",
"shape": [],
"superNames": [
"x_cp2k_section_vdw_d3_settings"
]
}, {
"description": "Information one atomic kind.",
"kindStr": "type_section",
......
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