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Commit 95569520 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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dmol3: integrate dmol3

parent e9a6d993
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meta_info/nomad_meta_info/all.nomadmetainfo.json
View file @ 95569520
......@@ -29,6 +29,8 @@
"relativePath": "cp2k.nomadmetainfo.json"
}, {
"relativePath": "dl_poly.nomadmetainfo.json"
}, {
"relativePath": "dmol3.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
View file @ 95569520
......@@ -6,30 +6,99 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [
{
"description": "dmol3 compilation date",
"metaInfos": [ {
"description": "dmol3 aux density",
"dtypeStr": "C",
"name": "dmol3_program_compilation_date",
"name": "dmol3_aux_density",
"shape": [],
"superNames": [
"section_run"
"section_method"
]
},
{
"description": "dmol compilation date",
}, {
"description": "dmol3 aux parition",
"dtypeStr": "i",
"name": "dmol3_aux_partition",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "dmol3 basis name",
"dtypeStr": "C",
"name": "dmol3_program_compilation_time",
"name": "dmol3_basis_name",
"shape": [],
"superNames": [
"section_run"
"section_method"
]
}, {
"description": "dmol3 binding energy at every SCF",
"dtypeStr": "f",
"name": "dmol3_binding_energy_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
}, {
"description": "dmol3 calculation type",
"dtypeStr": "C",
"name": "dmol3_calculation_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "dmol3 system charge",
"dtypeStr": "f",
"name": "dmol3_charge",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "dmol3 convergence at every SCF",
"dtypeStr": "f",
"name": "dmol3_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
]
},
{
}, {
"description": "Single eigenvalue",
"dtypeStr": "f",
"name": "dmol3_eigenvalue_eigenvalue",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
],
"units": "J"
}, {
"description": "Occupation of single eigenfunction",
"dtypeStr": "f",
"name": "dmol3_eigenvalue_occupation",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "dmol3 Electrostatic_Moments",
"dtypeStr": "C",
"name": "dmol3_electrostatic_moments",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "dmol3 functional name",
"dtypeStr": "C",
"name": "dmol3_functional_name",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "dmol3_geometry_atom_label",
......@@ -38,8 +107,7 @@
"superNames": [
"section_system_description"
]
},
{
}, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "dmol3_geometry_atom_position_x",
......@@ -69,415 +137,311 @@
"section_system_description"
],
"units": "m"
},
{
"description": "dmol3 calculation type",
}, {
"description": "dmol3 Hirshfeld_Analysis",
"dtypeStr": "C",
"name": "dmol3_calculation_type",
"name": "dmol3_hirshfeld_analysis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 functional name",
"dtypeStr": "C",
"name": "dmol3_functional_name",
}, {
"description": "Hirshfeld Population Analysis",
"dtypeStr": "f",
"name": "dmol3_hirshfeld_population",
"repeats": true,
"shape": [],
"superNames": [
"section_method"
"dmol3_section_hirshfeld_population"
]
},
{
"description": "dmol3 pseudopotential name",
}, {
"description": "dmol3 integration grid",
"dtypeStr": "C",
"name": "dmol3_pseudopotential_name",
"name": "dmol3_integration_grid",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 basis name",
}, {
"description": "dmol3 Kpoints",
"dtypeStr": "C",
"name": "dmol3_basis_name",
"name": "dmol3_kpoints",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 spin polarization",
}, {
"description": "dmol3 Mulliken_Analysis",
"dtypeStr": "C",
"name": "dmol3_spin_polarization",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 number of unpaired electrons",
"dtypeStr": "i",
"name": "dmol3_spin",
"name": "dmol3_mulliken_analysis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 atom R_cut",
}, {
"description": "Mulliken Population Analysis",
"dtypeStr": "f",
"name": "dmol3_rcut",
"name": "dmol3_mulliken_population",
"shape": [],
"superNames": [
"section_method"
"section_system_description"
]
},
{
"description": "dmol3 integration grid",
}, {
"description": "dmol3 Nuclear_EFG",
"dtypeStr": "C",
"name": "dmol3_integration_grid",
"name": "dmol3_nuclear_efg",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 aux parition",
}, {
"description": "dmol3 iteration number at every SCF",
"dtypeStr": "i",
"name": "dmol3_aux_partition",
"name": "dmol3_number_scf_iteration",
"shape": [],
"superNames": [
"section_method"
"section_scf_iteration"
]
},
{
"description": "dmol3 aux density",
}, {
"description": "dmol3 Occupation name",
"dtypeStr": "C",
"name": "dmol3_aux_density",
"name": "dmol3_occupation_name",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 system charge",
}, {
"description": "dmol3 Occupation width",
"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",
"name": "dmol3_occupation_width",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Hirshfeld_Analysis",
}, {
"description": "dmol3 OPT_Coordinate_System",
"dtypeStr": "C",
"name": "dmol3_hirshfeld_analysis",
"name": "dmol3_opt_coordinate_system",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Partial_Dos",
"dtypeStr": "C",
"name": "dmol3_partial_dos",
}, {
"description": "dmol3 OPT_Displacement_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_displacement_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Electrostatic_Moments",
"dtypeStr": "C",
"name": "dmol3_electrostatic_moments",
}, {
"description": "dmol3 OPT_Energy_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_energy_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Nuclear_EFG",
}, {
"description": "dmol3 OPT_Gdiis",
"dtypeStr": "C",
"name": "dmol3_nuclear_efg",
"name": "dmol3_opt_gdiis",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Optical_Absorption",
"dtypeStr": "C",
"name": "dmol3_optical_absorption",
}, {
"description": "dmol3 OPT_Gradient_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_gradient_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Kpoints",
}, {
"description": "dmol3 OPT_Hessian_Project",
"dtypeStr": "C",
"name": "dmol3_kpoints",
"name": "dmol3_opt_hessian_project",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Density_Convergence",
"dtypeStr": "f",
"name": "dmol3_scf_density_convergence",
}, {
"description": "dmol3 OPT_Iterations",
"dtypeStr": "i",
"name": "dmol3_opt_iterations",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Spin_Mixing",
}, {
"description": "dmol3 OPT_Max_Displacement",
"dtypeStr": "f",
"name": "dmol3_scf_spin_mixing",
"name": "dmol3_opt_max_displacement",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Charge_Mixing",
}, {
"description": "dmol3 OPT_Steep_Tol",
"dtypeStr": "f",
"name": "dmol3_scf_charge_mixing",
"name": "dmol3_opt_steep_tol",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_DIIS number",
"dtypeStr": "f",
"name": "dmol3_scf_diis_number",
}, {
"description": "dmol3 Optical_Absorption",
"dtypeStr": "C",
"name": "dmol3_optical_absorption",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_DIIS name",
}, {
"description": "dmol3 Partial_Dos",
"dtypeStr": "C",
"name": "dmol3_scf_diis_name",
"name": "dmol3_partial_dos",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Iterations",
"dtypeStr": "i",
"name": "dmol3_scf_iterations",
}, {
"description": "dmol3 compilation date",
"dtypeStr": "C",
"name": "dmol3_program_compilation_date",
"shape": [],
"superNames": [
"section_method"
"section_run"
]
},
{
"description": "dmol3 SCF_Number_Bad_Steps",
"dtypeStr": "i",
"name": "dmol3_scf_number_bad_steps",
}, {
"description": "dmol compilation date",
"dtypeStr": "C",
"name": "dmol3_program_compilation_time",
"shape": [],
"superNames": [
"section_method"
"section_run"
]
},
{
"description": "dmol3 SCF_Direct",
}, {
"description": "dmol3 pseudopotential name",
"dtypeStr": "C",
"name": "dmol3_scf_direct",
"name": "dmol3_pseudopotential_name",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 SCF_Restart",
"dtypeStr": "C",
"name": "dmol3_scf_restart",
}, {
"description": "dmol3 atom R_cut",
"dtypeStr": "f",
"name": "dmol3_rcut",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Occupation name",
"dtypeStr": "C",
"name": "dmol3_occupation_name",
}, {
"description": "dmol3 SCF_Charge_Mixing",
"dtypeStr": "f",
"name": "dmol3_scf_charge_mixing",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 Occupation width",
}, {
"description": "dmol3 SCF_Density_Convergence",
"dtypeStr": "f",
"name": "dmol3_occupation_width",
"name": "dmol3_scf_density_convergence",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Energy_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_energy_convergence",
}, {
"description": "dmol3 SCF_DIIS name",
"dtypeStr": "C",
"name": "dmol3_scf_diis_name",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Gradient_Convergence",
}, {
"description": "dmol3 SCF_DIIS number",
"dtypeStr": "f",
"name": "dmol3_opt_gradient_convergence",
"name": "dmol3_scf_diis_number",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Displacement_Convergence",
"dtypeStr": "f",
"name": "dmol3_opt_displacement_convergence",
}, {
"description": "dmol3 SCF_Direct",
"dtypeStr": "C",
"name": "dmol3_scf_direct",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Iterations",
}, {
"description": "dmol3 SCF_Iterations",
"dtypeStr": "i",
"name": "dmol3_opt_iterations",
"name": "dmol3_scf_iterations",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Coordinate_System",
"dtypeStr": "C",
"name": "dmol3_opt_coordinate_system",
}, {
"description": "dmol3 SCF_Number_Bad_Steps",
"dtypeStr": "i",
"name": "dmol3_scf_number_bad_steps",
"shape": [],
"superNames": [
"section_method"
]
},
{
"description": "dmol3 OPT_Gdiis",
}, {
"description": "dmol3 SCF_Restart",