Commit 1f9c264f authored by Honghui Shang's avatar Honghui Shang
Browse files

add INPUT part for dmol3

parent 0cb8f10f
......@@ -6,29 +6,452 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"metaInfos": [
{
"description": "dmol3 compilation date",
"dtypeStr": "C",
"name": "dmol3_program_compilation_date",
"shape": [],
"superNames": [
"section_run"
]
},
{
"description": "dmol compilation date",
"dtypeStr": "C",
"name": "dmol3_program_compilation_time",
"shape": [],
"superNames": [
"section_run"
]
},
{
"description": "labels of atom",
"dtypeStr": "C",
"name": "dmol3_geometry_atom_label",
"repeats": true,
"shape": [],
"superNames": [
"section_system_description"
]
},
{
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_x",
"repeats": true,
"shape": [],
"superNames": [
"section_system_description"
],
"units": "m"
}, {
"description": "y component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_y",
"repeats": true,
"shape": [],
"superNames": [
"section_system_description"
],
"units": "m"
}, {
"description": "z component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_z",
"repeats": true,
"shape": [],
"superNames": [
"section_system_description"
],
"units": "m"
},
{
"description": "dmol3 calculation type",
"dtypeStr": "C",
"name": "dmol3_calculation_type",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 functional name",
"dtypeStr": "C",
"name": "dmol3_functional_name",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "dmol3 compilation date",
},
{
"description": "dmol3 pseudopotential name",
"dtypeStr": "C",
"name": "dmol3_program_compilation_date",
"name": "dmol3_pseudopotential_name",
"shape": [],
"superNames": [
"section_run"
"section_method"
]
}, {
"description": "dmol compilation date",
},
{
"description": "dmol3 basis name",
"dtypeStr": "C",
"name": "dmol3_program_compilation_time",
"name": "dmol3_basis_name",
"shape": [],
"superNames": [
"section_run"
"section_method"
]
},
{
"description": "dmol3 spin polarization",
"dtypeStr": "C",
"name": "dmol3_spin_polarization",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 number of unpaired electrons",
"dtypeStr": "i",
"name": "dmol3_spin",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 atom R_cut",
"dtypeStr": "f",
"name": "dmol3_rcut",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 integration grid",
"dtypeStr": "C",
"name": "dmol3_integration_grid",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 aux parition",
"dtypeStr": "i",
"name": "dmol3_aux_partition",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 aux density",
"dtypeStr": "C",
"name": "dmol3_aux_density",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 system charge",
"dtypeStr": "f",
"name": "dmol3_charge",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 sysmmetry",
"dtypeStr": "C",
"name": "dmol3_symmetry",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Mulliken_Analysis",
"dtypeStr": "C",
"name": "dmol3_mulliken_analysis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Hirshfeld_Analysis",
"dtypeStr": "C",
"name": "dmol3_hirshfeld_analysis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Partial_Dos",
"dtypeStr": "C",
"name": "dmol3_partial_dos",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Electrostatic_Moments",
"dtypeStr": "C",
"name": "dmol3_electrostatic_moments",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Nuclear_EFG",
"dtypeStr": "C",
"name": "dmol3_nuclear_efg",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Optical_Absorption",
"dtypeStr": "C",
"name": "dmol3_optical_absorption",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Kpoints",
"dtypeStr": "C",
"name": "dmol3_kpoints",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Density_Convergence",
"dtypeStr": "f",
"name": "dmol3_scf_density_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Spin_Mixing",
"dtypeStr": "f",
"name": "dmol3_scf_spin_mixing",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Charge_Mixing",
"dtypeStr": "f",
"name": "dmol3_scf_charge_mixing",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_DIIS number",
"dtypeStr": "f",
"name": "dmol3_scf_diis_number",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_DIIS name",
"dtypeStr": "C",
"name": "dmol3_scf_diis_name",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Iterations",
"dtypeStr": "i",
"name": "dmol3_scf_iterations",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Number_Bad_Steps",
"dtypeStr": "i",
"name": "dmol3_scf_number_bad_steps",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Direct",
"dtypeStr": "C",
"name": "dmol3_scf_direct",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Restart",
"dtypeStr": "C",
"name": "dmol3_scf_restart",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Occupation name",
"dtypeStr": "C",
"name": "dmol3_occupation_name",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Occupation width",
"dtypeStr": "f",
"name": "dmol3_occupation_width",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Energy_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_energy_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Gradient_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_gradient_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Displacement_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_displacement_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Iterations",
"dtypeStr": "i",
"name": "dmol3_opt_iterations",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Coordinate_System",
"dtypeStr": "C",
"name": "dmol3_opt_coordinate_system",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Gdiis",
"dtypeStr": "C",
"name": "dmol3_opt_gdiis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Max_Displacement",
"dtypeStr": "f",
"name": "dmol3_opt_max_displacement",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Steep_Tol",
"dtypeStr": "f",
"name": "dmol3_opt_steep_tol",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Hessian_Project",
"dtypeStr": "C",
"name": "dmol3_opt_hessian_project",
"shape": [],
"superNames": [
"section_method"
]
}]
}
]
}
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