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nomad-lab
nomad-meta-info
Commits
6ca092a8
Commit
6ca092a8
authored
Nov 27, 2017
by
Lauri Himanen
Committed by
Martina Stella
Dec 04, 2017
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Added metainfos for vdW settings.
parent
b537bc91
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meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json
meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json
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meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json
View file @
6ca092a8
...
...
@@ -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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