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nomad-lab
nomad-meta-info
Commits
554be740
Commit
554be740
authored
Apr 25, 2018
by
Pardini, Lorenzo (lopa)
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added exciting forces
parent
eb858359
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meta_info/nomad_meta_info/exciting.nomadmetainfo.json
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
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meta_info/nomad_meta_info/exciting.nomadmetainfo.json
View file @
554be740
...
...
@@ -615,6 +615,36 @@
"x_exciting_section_atoms_group"
]
},
{
"description"
:
"x component of the force acting on the atom"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_atom_forces_x"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
],
"units"
:
"N"
},
{
"description"
:
"y component of the force acting on the atom"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_atom_forces_y"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
],
"units"
:
"N"
},{
"description"
:
"z component of the force acting on the atom"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_atom_forces_z"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_single_configuration_calculation"
],
"units"
:
"N"
},{
"description"
:
"x component of atomic position"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_atom_positions_x"
,
...
...
@@ -784,6 +814,13 @@
"superNames"
:
[
"section_system"
]
},
{
"description"
:
"time for scf in geometry optimization"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_exciting_geometry_dummy"
,
"superNames"
:
[
"section_single_configuration_calculation"
]
},
{
"description"
:
"Hartree energy"
,
"dtypeStr"
:
"f"
,
...
...
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