diff --git a/meta_info/nomad_meta_info/all.nomadmetainfo.json b/meta_info/nomad_meta_info/all.nomadmetainfo.json
index 3b36d0d4f05f2d4c92569744eda15b9417c2f2d5..316382c2582657d8dcdc3a1027c36becee2b6259 100644
--- a/meta_info/nomad_meta_info/all.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/all.nomadmetainfo.json
@@ -67,6 +67,8 @@
"relativePath": "orca.nomadmetainfo.json"
}, {
"relativePath": "fplo.nomadmetainfo.json"
+ }, {
+ "relativePath": "mopac.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
diff --git a/meta_info/nomad_meta_info/asap.nomadmetainfo.json b/meta_info/nomad_meta_info/asap.nomadmetainfo.json
index 8dd1d976f70483ff701c503d34cee5aa652cb9dc..24e38d7ae5fb395da36d802a417a8cc84a2f4900 100644
--- a/meta_info/nomad_meta_info/asap.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/asap.nomadmetainfo.json
@@ -6,5 +6,37 @@
}, {
"relativePath": "common.nomadmetainfo.json"
}],
- "metaInfos": [ ]
+ "metaInfos": [ {
+ "description": "Friction coeffient used in Langevin dynamics",
+ "dtypeStr": "f",
+ "name": "x_asap_langevin_friction",
+ "shape": [],
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }, {
+ "description": "Maxstep in Angstrom for geometry optimization",
+ "dtypeStr": "f",
+ "name": "x_asap_maxstep",
+ "shape": [],
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }, {
+ "description": "Temperature used in molecular-dynamics",
+ "dtypeStr": "f",
+ "name": "x_asap_temperature",
+ "shape": [],
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }, {
+ "description": "Timestep in molecular dynamics",
+ "dtypeStr": "f",
+ "name": "x_asap_timestep",
+ "shape": [],
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }]
}
diff --git a/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json b/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
index 486aae10980f2fef50450f15bdd0a5be983d1259..2e1bf0efd466a1f252dd162523cc14d8c6e24ea1 100644
--- a/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
@@ -81,6 +81,12 @@
"superNames": ["section_single_configuration_calculation"],
"dtypeStr": "f",
"shape": []
+ },{
+ "description": "-",
+ "name": "x_dftbp_force_max_mov",
+ "superNames": ["section_single_configuration_calculation"],
+ "dtypeStr": "f",
+ "shape": []
},{
"description": "-",
"name": "energy_total",
diff --git a/meta_info/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json b/meta_info/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
new file mode 100644
index 0000000000000000000000000000000000000000..b1dd9ee71acee9534e795985376359d78b167217
--- /dev/null
+++ b/meta_info/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
@@ -0,0 +1,1512 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "FPLO input metainfo, autogenerated",
+ "dependencies": [{
+ "relativePath": "public.nomadmetainfo.json"
+ }],
+ "metaInfos": [
+ {
+ "description": "FPLO input metainfo, autogenerated",
+ "name": "x_fplo_in",
+ "kindStr": "type_section",
+ "superNames": [ "section_method" ]
+ }, {
+ "description": "FPLO input section x_fplo_in.header",
+ "name": "x_fplo_in.header",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.header.version",
+ "name": "x_fplo_in.header.version",
+ "superNames": [ "x_fplo_in.header" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.header.version.mainversion",
+ "name": "x_fplo_in.header.version.mainversion",
+ "superNames": [ "x_fplo_in.header.version" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.header.version.subversion",
+ "name": "x_fplo_in.header.version.subversion",
+ "superNames": [ "x_fplo_in.header.version" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.header.last_changes",
+ "name": "x_fplo_in.header.last_changes",
+ "superNames": [ "x_fplo_in.header" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.header.last_changes.hostname",
+ "name": "x_fplo_in.header.last_changes.hostname",
+ "superNames": [ "x_fplo_in.header.last_changes" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.header.last_changes.date",
+ "name": "x_fplo_in.header.last_changes.date",
+ "superNames": [ "x_fplo_in.header.last_changes" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.header.last_changes.by",
+ "name": "x_fplo_in.header.last_changes.by",
+ "superNames": [ "x_fplo_in.header.last_changes" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.header.compound",
+ "name": "x_fplo_in.header.compound",
+ "superNames": [ "x_fplo_in.header" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input section x_fplo_in.structure_information",
+ "name": "x_fplo_in.structure_information",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.structure_type",
+ "name": "x_fplo_in.structure_information.structure_type",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.structure_type.type",
+ "name": "x_fplo_in.structure_information.structure_type.type",
+ "superNames": [ "x_fplo_in.structure_information.structure_type" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.structure_type.description",
+ "name": "x_fplo_in.structure_information.structure_type.description",
+ "superNames": [ "x_fplo_in.structure_information.structure_type" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.spacegroup",
+ "name": "x_fplo_in.structure_information.spacegroup",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.spacegroup.number",
+ "name": "x_fplo_in.structure_information.spacegroup.number",
+ "superNames": [ "x_fplo_in.structure_information.spacegroup" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.spacegroup.symbol",
+ "name": "x_fplo_in.structure_information.spacegroup.symbol",
+ "superNames": [ "x_fplo_in.structure_information.spacegroup" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.subgroupgenerators",
+ "name": "x_fplo_in.structure_information.subgroupgenerators",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.lengthunit",
+ "name": "x_fplo_in.structure_information.lengthunit",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.lengthunit.type",
+ "name": "x_fplo_in.structure_information.lengthunit.type",
+ "superNames": [ "x_fplo_in.structure_information.lengthunit" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.lengthunit.description",
+ "name": "x_fplo_in.structure_information.lengthunit.description",
+ "superNames": [ "x_fplo_in.structure_information.lengthunit" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.lattice_constants",
+ "name": "x_fplo_in.structure_information.lattice_constants",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.axis_angles",
+ "name": "x_fplo_in.structure_information.axis_angles",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.max_L",
+ "name": "x_fplo_in.structure_information.max_L",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.nsort",
+ "name": "x_fplo_in.structure_information.nsort",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions",
+ "name": "x_fplo_in.structure_information.wyckoff_positions",
+ "superNames": [ "x_fplo_in.structure_information" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions.element",
+ "name": "x_fplo_in.structure_information.wyckoff_positions.element",
+ "superNames": [ "x_fplo_in.structure_information.wyckoff_positions" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_information.wyckoff_positions.tau",
+ "name": "x_fplo_in.structure_information.wyckoff_positions.tau",
+ "superNames": [ "x_fplo_in.structure_information.wyckoff_positions" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.structure_dependend",
+ "name": "x_fplo_in.structure_dependend",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.concentrations",
+ "name": "x_fplo_in.structure_dependend.concentrations",
+ "superNames": [ "x_fplo_in.structure_dependend" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.concentrations.atom",
+ "name": "x_fplo_in.structure_dependend.concentrations.atom",
+ "superNames": [ "x_fplo_in.structure_dependend.concentrations" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.concentrations.concentration",
+ "name": "x_fplo_in.structure_dependend.concentrations.concentration",
+ "superNames": [ "x_fplo_in.structure_dependend.concentrations" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split",
+ "name": "x_fplo_in.structure_dependend.initial_spin_split",
+ "superNames": [ "x_fplo_in.structure_dependend" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split.element",
+ "name": "x_fplo_in.structure_dependend.initial_spin_split.element",
+ "superNames": [ "x_fplo_in.structure_dependend.initial_spin_split" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.initial_spin_split.split",
+ "name": "x_fplo_in.structure_dependend.initial_spin_split.split",
+ "superNames": [ "x_fplo_in.structure_dependend.initial_spin_split" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.core_occupation",
+ "name": "x_fplo_in.structure_dependend.core_occupation",
+ "superNames": [ "x_fplo_in.structure_dependend" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.sort",
+ "name": "x_fplo_in.structure_dependend.core_occupation.sort",
+ "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.state",
+ "name": "x_fplo_in.structure_dependend.core_occupation.state",
+ "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.spinup",
+ "name": "x_fplo_in.structure_dependend.core_occupation.spinup",
+ "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.core_occupation.spindn",
+ "name": "x_fplo_in.structure_dependend.core_occupation.spindn",
+ "superNames": [ "x_fplo_in.structure_dependend.core_occupation" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints",
+ "name": "x_fplo_in.structure_dependend.special_sympoints",
+ "superNames": [ "x_fplo_in.structure_dependend" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints.label",
+ "name": "x_fplo_in.structure_dependend.special_sympoints.label",
+ "superNames": [ "x_fplo_in.structure_dependend.special_sympoints" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.structure_dependend.special_sympoints.kpoint",
+ "name": "x_fplo_in.structure_dependend.special_sympoints.kpoint",
+ "superNames": [ "x_fplo_in.structure_dependend.special_sympoints" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.mesh",
+ "name": "x_fplo_in.mesh",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.radial_mesh",
+ "name": "x_fplo_in.mesh.radial_mesh",
+ "superNames": [ "x_fplo_in.mesh" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.radial_mesh.nr",
+ "name": "x_fplo_in.mesh.radial_mesh.nr",
+ "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmin",
+ "name": "x_fplo_in.mesh.radial_mesh.rmin",
+ "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmax",
+ "name": "x_fplo_in.mesh.radial_mesh.rmax",
+ "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.radial_mesh.rmax_factor",
+ "name": "x_fplo_in.mesh.radial_mesh.rmax_factor",
+ "superNames": [ "x_fplo_in.mesh.radial_mesh" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh",
+ "name": "x_fplo_in.mesh.atom_radial_mesh",
+ "superNames": [ "x_fplo_in.mesh" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.nr",
+ "name": "x_fplo_in.mesh.atom_radial_mesh.nr",
+ "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.rmin",
+ "name": "x_fplo_in.mesh.atom_radial_mesh.rmin",
+ "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.mesh.atom_radial_mesh.rmax",
+ "name": "x_fplo_in.mesh.atom_radial_mesh.rmax",
+ "superNames": [ "x_fplo_in.mesh.atom_radial_mesh" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.brillouin",
+ "name": "x_fplo_in.brillouin",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_integration",
+ "name": "x_fplo_in.brillouin.bzone_integration",
+ "superNames": [ "x_fplo_in.brillouin" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_integration.metal",
+ "name": "x_fplo_in.brillouin.bzone_integration.metal",
+ "superNames": [ "x_fplo_in.brillouin.bzone_integration" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_integration.nkxyz",
+ "name": "x_fplo_in.brillouin.bzone_integration.nkxyz",
+ "superNames": [ "x_fplo_in.brillouin.bzone_integration" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration",
+ "name": "x_fplo_in.brillouin.mp_bzone_integration",
+ "superNames": [ "x_fplo_in.brillouin" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.ne",
+ "name": "x_fplo_in.brillouin.mp_bzone_integration.ne",
+ "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.range",
+ "name": "x_fplo_in.brillouin.mp_bzone_integration.range",
+ "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.width",
+ "name": "x_fplo_in.brillouin.mp_bzone_integration.width",
+ "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.mp_bzone_integration.norder",
+ "name": "x_fplo_in.brillouin.mp_bzone_integration.norder",
+ "superNames": [ "x_fplo_in.brillouin.mp_bzone_integration" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_method",
+ "name": "x_fplo_in.brillouin.bzone_method",
+ "superNames": [ "x_fplo_in.brillouin" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_method.type",
+ "name": "x_fplo_in.brillouin.bzone_method.type",
+ "superNames": [ "x_fplo_in.brillouin.bzone_method" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_method.description",
+ "name": "x_fplo_in.brillouin.bzone_method.description",
+ "superNames": [ "x_fplo_in.brillouin.bzone_method" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.bzone_kT",
+ "name": "x_fplo_in.brillouin.bzone_kT",
+ "superNames": [ "x_fplo_in.brillouin" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.brillouin.nband",
+ "name": "x_fplo_in.brillouin.nband",
+ "superNames": [ "x_fplo_in.brillouin" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input section x_fplo_in.bandstructure_plot",
+ "name": "x_fplo_in.bandstructure_plot",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control",
+ "superNames": [ "x_fplo_in.bandstructure_plot" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.bandplot",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.bandplot",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.read_sympoints",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.read_sympoints",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.ndivisions",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.ndivisions",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.emin",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.emin",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.emax",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.emax",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.nptdos",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.nptdos",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.plot_idos",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.plot_idos",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.plot_ndos",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.plot_ndos",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.restrict_bands_to_window",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.restrict_bands_to_window",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandplot_control.coeffout",
+ "name": "x_fplo_in.bandstructure_plot.bandplot_control.coeffout",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandplot_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control",
+ "superNames": [ "x_fplo_in.bandstructure_plot" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bandweights",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.bandweights",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bweight_rot",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.bweight_rot",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.z_axis",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.z_axis",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.x_axis",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.x_axis",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.bwdfilename",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.bwdfilename",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.type",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.type",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.description",
+ "name": "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection.description",
+ "superNames": [ "x_fplo_in.bandstructure_plot.bandweight_control.frelprojection" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input section x_fplo_in.iteration_control",
+ "name": "x_fplo_in.iteration_control",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control",
+ "name": "x_fplo_in.iteration_control.iteration_control",
+ "superNames": [ "x_fplo_in.iteration_control" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control.steps",
+ "name": "x_fplo_in.iteration_control.iteration_control.steps",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control.tolerance",
+ "name": "x_fplo_in.iteration_control.iteration_control.tolerance",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control.mixing",
+ "name": "x_fplo_in.iteration_control.iteration_control.mixing",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control.maxdim",
+ "name": "x_fplo_in.iteration_control.iteration_control.maxdim",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_control.progress",
+ "name": "x_fplo_in.iteration_control.iteration_control.progress",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_version",
+ "name": "x_fplo_in.iteration_control.iteration_version",
+ "superNames": [ "x_fplo_in.iteration_control" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_version.scheme",
+ "name": "x_fplo_in.iteration_control.iteration_version.scheme",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_version" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_version.description",
+ "name": "x_fplo_in.iteration_control.iteration_version.description",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_version" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition",
+ "name": "x_fplo_in.iteration_control.iteration_convergence_condition",
+ "superNames": [ "x_fplo_in.iteration_control" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition.type",
+ "name": "x_fplo_in.iteration_control.iteration_convergence_condition.type",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_convergence_condition" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iteration_convergence_condition.description",
+ "name": "x_fplo_in.iteration_control.iteration_convergence_condition.description",
+ "superNames": [ "x_fplo_in.iteration_control.iteration_convergence_condition" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.etot_tolerance",
+ "name": "x_fplo_in.iteration_control.etot_tolerance",
+ "superNames": [ "x_fplo_in.iteration_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iterationvector_ratio",
+ "name": "x_fplo_in.iteration_control.iterationvector_ratio",
+ "superNames": [ "x_fplo_in.iteration_control" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.iteration_control.iterationvector_ratio.U",
+ "name": "x_fplo_in.iteration_control.iterationvector_ratio.U",
+ "superNames": [ "x_fplo_in.iteration_control.iterationvector_ratio" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.forces",
+ "name": "x_fplo_in.forces",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_control",
+ "name": "x_fplo_in.forces.force_iteration_control",
+ "superNames": [ "x_fplo_in.forces" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_control.steps",
+ "name": "x_fplo_in.forces.force_iteration_control.steps",
+ "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_control.tolerance",
+ "name": "x_fplo_in.forces.force_iteration_control.tolerance",
+ "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_control.maxdim",
+ "name": "x_fplo_in.forces.force_iteration_control.maxdim",
+ "superNames": [ "x_fplo_in.forces.force_iteration_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_version",
+ "name": "x_fplo_in.forces.force_iteration_version",
+ "superNames": [ "x_fplo_in.forces" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_version.scheme",
+ "name": "x_fplo_in.forces.force_iteration_version.scheme",
+ "superNames": [ "x_fplo_in.forces.force_iteration_version" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_iteration_version.description",
+ "name": "x_fplo_in.forces.force_iteration_version.description",
+ "superNames": [ "x_fplo_in.forces.force_iteration_version" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_in_each_step",
+ "name": "x_fplo_in.forces.force_in_each_step",
+ "superNames": [ "x_fplo_in.forces" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.approx_nodndL_ewald",
+ "name": "x_fplo_in.forces.approx_nodndL_ewald",
+ "superNames": [ "x_fplo_in.forces" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_mode",
+ "name": "x_fplo_in.forces.force_mode",
+ "superNames": [ "x_fplo_in.forces" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_mode.mode",
+ "name": "x_fplo_in.forces.force_mode.mode",
+ "superNames": [ "x_fplo_in.forces.force_mode" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.force_mode.description",
+ "name": "x_fplo_in.forces.force_mode.description",
+ "superNames": [ "x_fplo_in.forces.force_mode" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.forces.geomopt_sites",
+ "name": "x_fplo_in.forces.geomopt_sites",
+ "superNames": [ "x_fplo_in.forces" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input section x_fplo_in.options",
+ "name": "x_fplo_in.options",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin",
+ "name": "x_fplo_in.options.spin",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin.mspin",
+ "name": "x_fplo_in.options.spin.mspin",
+ "superNames": [ "x_fplo_in.options.spin" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin.initial_spin_split",
+ "name": "x_fplo_in.options.spin.initial_spin_split",
+ "superNames": [ "x_fplo_in.options.spin" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.xc_potential",
+ "name": "x_fplo_in.options.xc_potential",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.xc_potential.type",
+ "name": "x_fplo_in.options.xc_potential.type",
+ "superNames": [ "x_fplo_in.options.xc_potential" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.xc_potential.description",
+ "name": "x_fplo_in.options.xc_potential.description",
+ "superNames": [ "x_fplo_in.options.xc_potential" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.ex_field_strength",
+ "name": "x_fplo_in.options.ex_field_strength",
+ "superNames": [ "x_fplo_in.options" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.options.relativistic",
+ "name": "x_fplo_in.options.relativistic",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.relativistic.type",
+ "name": "x_fplo_in.options.relativistic.type",
+ "superNames": [ "x_fplo_in.options.relativistic" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.relativistic.description",
+ "name": "x_fplo_in.options.relativistic.description",
+ "superNames": [ "x_fplo_in.options.relativistic" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.nuclear_model",
+ "name": "x_fplo_in.options.nuclear_model",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.nuclear_model.type",
+ "name": "x_fplo_in.options.nuclear_model.type",
+ "superNames": [ "x_fplo_in.options.nuclear_model" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.nuclear_model.description",
+ "name": "x_fplo_in.options.nuclear_model.description",
+ "superNames": [ "x_fplo_in.options.nuclear_model" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges",
+ "name": "x_fplo_in.options.charges",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.chargemode",
+ "name": "x_fplo_in.options.charges.chargemode",
+ "superNames": [ "x_fplo_in.options.charges" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.chargemode.type",
+ "name": "x_fplo_in.options.charges.chargemode.type",
+ "superNames": [ "x_fplo_in.options.charges.chargemode" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.chargemode.description",
+ "name": "x_fplo_in.options.charges.chargemode.description",
+ "superNames": [ "x_fplo_in.options.charges.chargemode" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.ionicity",
+ "name": "x_fplo_in.options.charges.ionicity",
+ "superNames": [ "x_fplo_in.options.charges" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.make_vca",
+ "name": "x_fplo_in.options.charges.make_vca",
+ "superNames": [ "x_fplo_in.options.charges" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.vca",
+ "name": "x_fplo_in.options.charges.vca",
+ "superNames": [ "x_fplo_in.options.charges" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.vca.sort",
+ "name": "x_fplo_in.options.charges.vca.sort",
+ "superNames": [ "x_fplo_in.options.charges.vca" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.charges.vca.Z",
+ "name": "x_fplo_in.options.charges.vca.Z",
+ "superNames": [ "x_fplo_in.options.charges.vca" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin_pop_type",
+ "name": "x_fplo_in.options.spin_pop_type",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin_pop_type.type",
+ "name": "x_fplo_in.options.spin_pop_type.type",
+ "superNames": [ "x_fplo_in.options.spin_pop_type" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.spin_pop_type.description",
+ "name": "x_fplo_in.options.spin_pop_type.description",
+ "superNames": [ "x_fplo_in.options.spin_pop_type" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.quantization_axis",
+ "name": "x_fplo_in.options.quantization_axis",
+ "superNames": [ "x_fplo_in.options" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options",
+ "name": "x_fplo_in.options.options",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.CALC_DOS",
+ "name": "x_fplo_in.options.options.CALC_DOS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.FULLBZ",
+ "name": "x_fplo_in.options.options.FULLBZ",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.CALC_PLASMON_FREQ",
+ "name": "x_fplo_in.options.options.CALC_PLASMON_FREQ",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.EMPTY_LATTICE_TEST",
+ "name": "x_fplo_in.options.options.EMPTY_LATTICE_TEST",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_DOS",
+ "name": "x_fplo_in.options.options.NO_DOS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PLOT_REALFUNC",
+ "name": "x_fplo_in.options.options.PLOT_REALFUNC",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PLOT_BASIS",
+ "name": "x_fplo_in.options.options.PLOT_BASIS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.TEST_LOI",
+ "name": "x_fplo_in.options.options.TEST_LOI",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.TEST_DIAGNO",
+ "name": "x_fplo_in.options.options.TEST_DIAGNO",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.TEST_SYMMETRIZATION",
+ "name": "x_fplo_in.options.options.TEST_SYMMETRIZATION",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.TEST_HS_SYM",
+ "name": "x_fplo_in.options.options.TEST_HS_SYM",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PROT_PRINT_BASIS",
+ "name": "x_fplo_in.options.options.PROT_PRINT_BASIS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PROT_MAKELATTICE",
+ "name": "x_fplo_in.options.options.PROT_MAKELATTICE",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PROT_STRUCTURE_PRNT",
+ "name": "x_fplo_in.options.options.PROT_STRUCTURE_PRNT",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.PROT_TCI",
+ "name": "x_fplo_in.options.options.PROT_TCI",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_SYMMETRYTEST",
+ "name": "x_fplo_in.options.options.NO_SYMMETRYTEST",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_POTENTIAL",
+ "name": "x_fplo_in.options.options.NO_POTENTIAL",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_CORE",
+ "name": "x_fplo_in.options.options.NO_CORE",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_POPANALYSIS",
+ "name": "x_fplo_in.options.options.NO_POPANALYSIS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_LOI",
+ "name": "x_fplo_in.options.options.NO_LOI",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_BASIS",
+ "name": "x_fplo_in.options.options.NO_BASIS",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.options.NO_EFCH",
+ "name": "x_fplo_in.options.options.NO_EFCH",
+ "superNames": [ "x_fplo_in.options.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.verbosity_level",
+ "name": "x_fplo_in.options.verbosity_level",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.verbosity_level.type",
+ "name": "x_fplo_in.options.verbosity_level.type",
+ "superNames": [ "x_fplo_in.options.verbosity_level" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.options.verbosity_level.description",
+ "name": "x_fplo_in.options.verbosity_level.description",
+ "superNames": [ "x_fplo_in.options.verbosity_level" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.options.fsmoment",
+ "name": "x_fplo_in.options.fsmoment",
+ "superNames": [ "x_fplo_in.options" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.options.fsmoment.moment",
+ "name": "x_fplo_in.options.fsmoment.moment",
+ "superNames": [ "x_fplo_in.options.fsmoment" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.options.fsmoment.fsm",
+ "name": "x_fplo_in.options.fsmoment.fsm",
+ "superNames": [ "x_fplo_in.options.fsmoment" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.options.calc_etot",
+ "name": "x_fplo_in.options.calc_etot",
+ "superNames": [ "x_fplo_in.options" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input section x_fplo_in.cpa",
+ "name": "x_fplo_in.cpa",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control",
+ "name": "x_fplo_in.cpa.cpa_control",
+ "superNames": [ "x_fplo_in.cpa" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control.emin0",
+ "name": "x_fplo_in.cpa.cpa_control.emin0",
+ "superNames": [ "x_fplo_in.cpa.cpa_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control.emax0",
+ "name": "x_fplo_in.cpa.cpa_control.emax0",
+ "superNames": [ "x_fplo_in.cpa.cpa_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control.nec",
+ "name": "x_fplo_in.cpa.cpa_control.nec",
+ "superNames": [ "x_fplo_in.cpa.cpa_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control.max_se_loops",
+ "name": "x_fplo_in.cpa.cpa_control.max_se_loops",
+ "superNames": [ "x_fplo_in.cpa.cpa_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_control.eimag",
+ "name": "x_fplo_in.cpa.cpa_control.eimag",
+ "superNames": [ "x_fplo_in.cpa.cpa_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control",
+ "name": "x_fplo_in.cpa.cpa_fermi_control",
+ "superNames": [ "x_fplo_in.cpa" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.efermi0",
+ "name": "x_fplo_in.cpa.cpa_fermi_control.efermi0",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.slop_0",
+ "name": "x_fplo_in.cpa.cpa_fermi_control.slop_0",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.slop_min",
+ "name": "x_fplo_in.cpa.cpa_fermi_control.slop_min",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_control.max_ef_loops",
+ "name": "x_fplo_in.cpa.cpa_fermi_control.max_ef_loops",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_control" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method",
+ "name": "x_fplo_in.cpa.cpa_fermi_method",
+ "superNames": [ "x_fplo_in.cpa" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method.type",
+ "name": "x_fplo_in.cpa.cpa_fermi_method.type",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_method" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_fermi_method.description",
+ "name": "x_fplo_in.cpa.cpa_fermi_method.description",
+ "superNames": [ "x_fplo_in.cpa.cpa_fermi_method" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_dos",
+ "name": "x_fplo_in.cpa.cpa_dos",
+ "superNames": [ "x_fplo_in.cpa" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_dos.ne",
+ "name": "x_fplo_in.cpa.cpa_dos.ne",
+ "superNames": [ "x_fplo_in.cpa.cpa_dos" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_dos.eimag",
+ "name": "x_fplo_in.cpa.cpa_dos.eimag",
+ "superNames": [ "x_fplo_in.cpa.cpa_dos" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density",
+ "name": "x_fplo_in.cpa.cpa_bloch_spectral_density",
+ "superNames": [ "x_fplo_in.cpa" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density.ne",
+ "name": "x_fplo_in.cpa.cpa_bloch_spectral_density.ne",
+ "superNames": [ "x_fplo_in.cpa.cpa_bloch_spectral_density" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.cpa.cpa_bloch_spectral_density.eimag",
+ "name": "x_fplo_in.cpa.cpa_bloch_spectral_density.eimag",
+ "superNames": [ "x_fplo_in.cpa.cpa_bloch_spectral_density" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.numerics",
+ "name": "x_fplo_in.numerics",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.interpolation",
+ "name": "x_fplo_in.numerics.interpolation",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.interpolation.degree",
+ "name": "x_fplo_in.numerics.interpolation.degree",
+ "superNames": [ "x_fplo_in.numerics.interpolation" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.one_center_integrals",
+ "name": "x_fplo_in.numerics.one_center_integrals",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.one_center_integrals.nr",
+ "name": "x_fplo_in.numerics.one_center_integrals.nr",
+ "superNames": [ "x_fplo_in.numerics.one_center_integrals" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc",
+ "name": "x_fplo_in.numerics.coulomb_energy_calc",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc.nxi",
+ "name": "x_fplo_in.numerics.coulomb_energy_calc.nxi",
+ "superNames": [ "x_fplo_in.numerics.coulomb_energy_calc" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.coulomb_energy_calc.neta",
+ "name": "x_fplo_in.numerics.coulomb_energy_calc.neta",
+ "superNames": [ "x_fplo_in.numerics.coulomb_energy_calc" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.overlap_density_calc",
+ "name": "x_fplo_in.numerics.overlap_density_calc",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.overlap_density_calc.nr",
+ "name": "x_fplo_in.numerics.overlap_density_calc.nr",
+ "superNames": [ "x_fplo_in.numerics.overlap_density_calc" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.overlap_density_calc.neta",
+ "name": "x_fplo_in.numerics.overlap_density_calc.neta",
+ "superNames": [ "x_fplo_in.numerics.overlap_density_calc" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances",
+ "name": "x_fplo_in.numerics.cutoff_tolerances",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.dens",
+ "name": "x_fplo_in.numerics.cutoff_tolerances.dens",
+ "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.pot",
+ "name": "x_fplo_in.numerics.cutoff_tolerances.pot",
+ "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.cutoff_tolerances.orbital",
+ "name": "x_fplo_in.numerics.cutoff_tolerances.orbital",
+ "superNames": [ "x_fplo_in.numerics.cutoff_tolerances" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.ewald_parameter",
+ "name": "x_fplo_in.numerics.ewald_parameter",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.ewald_parameter.cutoff",
+ "name": "x_fplo_in.numerics.ewald_parameter.cutoff",
+ "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.ewald_parameter.eps_r",
+ "name": "x_fplo_in.numerics.ewald_parameter.eps_r",
+ "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.ewald_parameter.eps_g",
+ "name": "x_fplo_in.numerics.ewald_parameter.eps_g",
+ "superNames": [ "x_fplo_in.numerics.ewald_parameter" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.symtest",
+ "name": "x_fplo_in.numerics.symtest",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.symtest.tol",
+ "name": "x_fplo_in.numerics.symtest.tol",
+ "superNames": [ "x_fplo_in.numerics.symtest" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.numerics.nfft_ewp_per_site",
+ "name": "x_fplo_in.numerics.nfft_ewp_per_site",
+ "superNames": [ "x_fplo_in.numerics" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input section x_fplo_in.LSDA_U",
+ "name": "x_fplo_in.LSDA_U",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.make_lsdau",
+ "name": "x_fplo_in.LSDA_U.make_lsdau",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection",
+ "name": "x_fplo_in.LSDA_U.lsdau_projection",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection.type",
+ "name": "x_fplo_in.LSDA_U.lsdau_projection.type",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_projection" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_projection.description",
+ "name": "x_fplo_in.LSDA_U.lsdau_projection.description",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_projection" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional",
+ "name": "x_fplo_in.LSDA_U.lsdau_functional",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional.type",
+ "name": "x_fplo_in.LSDA_U.lsdau_functional.type",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_functional" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_functional.description",
+ "name": "x_fplo_in.LSDA_U.lsdau_functional.description",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_functional" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode",
+ "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode.type",
+ "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode.type",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_dmat_mode" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_mode.description",
+ "name": "x_fplo_in.LSDA_U.lsdau_dmat_mode.description",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_dmat_mode" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_dmat_deviation",
+ "name": "x_fplo_in.LSDA_U.lsdau_dmat_deviation",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs",
+ "name": "x_fplo_in.LSDA_U.lsdau_defs",
+ "superNames": [ "x_fplo_in.LSDA_U" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.sort",
+ "name": "x_fplo_in.LSDA_U.lsdau_defs.sort",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.state",
+ "name": "x_fplo_in.LSDA_U.lsdau_defs.state",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.LSDA_U.lsdau_defs.f_slater",
+ "name": "x_fplo_in.LSDA_U.lsdau_defs.f_slater",
+ "superNames": [ "x_fplo_in.LSDA_U.lsdau_defs" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input section x_fplo_in.OPC",
+ "name": "x_fplo_in.OPC",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.make_opc",
+ "name": "x_fplo_in.OPC.make_opc",
+ "superNames": [ "x_fplo_in.OPC" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_projection",
+ "name": "x_fplo_in.OPC.opc_projection",
+ "superNames": [ "x_fplo_in.OPC" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_projection.type",
+ "name": "x_fplo_in.OPC.opc_projection.type",
+ "superNames": [ "x_fplo_in.OPC.opc_projection" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_projection.description",
+ "name": "x_fplo_in.OPC.opc_projection.description",
+ "superNames": [ "x_fplo_in.OPC.opc_projection" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_functional",
+ "name": "x_fplo_in.OPC.opc_functional",
+ "superNames": [ "x_fplo_in.OPC" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_functional.type",
+ "name": "x_fplo_in.OPC.opc_functional.type",
+ "superNames": [ "x_fplo_in.OPC.opc_functional" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_functional.description",
+ "name": "x_fplo_in.OPC.opc_functional.description",
+ "superNames": [ "x_fplo_in.OPC.opc_functional" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_defs",
+ "name": "x_fplo_in.OPC.opc_defs",
+ "superNames": [ "x_fplo_in.OPC" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_defs.sort",
+ "name": "x_fplo_in.OPC.opc_defs.sort",
+ "superNames": [ "x_fplo_in.OPC.opc_defs" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.OPC.opc_defs.state",
+ "name": "x_fplo_in.OPC.opc_defs.state",
+ "superNames": [ "x_fplo_in.OPC.opc_defs" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input section x_fplo_in.Advanced_output",
+ "name": "x_fplo_in.Advanced_output",
+ "kindStr": "type_section",
+ "superNames": [ "x_fplo_in" ]
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.ldossites",
+ "name": "x_fplo_in.Advanced_output.ldossites",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids_active",
+ "name": "x_fplo_in.Advanced_output.grids_active",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids_stop_after",
+ "name": "x_fplo_in.Advanced_output.grids_stop_after",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids",
+ "name": "x_fplo_in.Advanced_output.grids",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.basis",
+ "name": "x_fplo_in.Advanced_output.grids.basis",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.basis.type",
+ "name": "x_fplo_in.Advanced_output.grids.basis.type",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.basis" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.basis.description",
+ "name": "x_fplo_in.Advanced_output.grids.basis.description",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.basis" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.direction1",
+ "name": "x_fplo_in.Advanced_output.grids.direction1",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.direction2",
+ "name": "x_fplo_in.Advanced_output.grids.direction2",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.direction3",
+ "name": "x_fplo_in.Advanced_output.grids.direction3",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.origin",
+ "name": "x_fplo_in.Advanced_output.grids.origin",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.subdivision",
+ "name": "x_fplo_in.Advanced_output.grids.subdivision",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.file",
+ "name": "x_fplo_in.Advanced_output.grids.file",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.InclPeriodicPoints",
+ "name": "x_fplo_in.Advanced_output.grids.InclPeriodicPoints",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.createOpenDX",
+ "name": "x_fplo_in.Advanced_output.grids.createOpenDX",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities",
+ "name": "x_fplo_in.Advanced_output.grids.quantities",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities.type",
+ "name": "x_fplo_in.Advanced_output.grids.quantities.type",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.quantities" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.quantities.description",
+ "name": "x_fplo_in.Advanced_output.grids.quantities.description",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.quantities" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata",
+ "name": "x_fplo_in.Advanced_output.grids.outputdata",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata.type",
+ "name": "x_fplo_in.Advanced_output.grids.outputdata.type",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.outputdata" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.outputdata.description",
+ "name": "x_fplo_in.Advanced_output.grids.outputdata.description",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.outputdata" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.scfwavefnctwindow",
+ "name": "x_fplo_in.Advanced_output.grids.scfwavefnctwindow",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.name",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.name",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.emin",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.emin",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.emax",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.emax",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.de",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.de",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin.type",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin.type",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections.spin" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.energywindows.sections.spin.description",
+ "name": "x_fplo_in.Advanced_output.grids.energywindows.sections.spin.description",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.energywindows.sections.spin" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved",
+ "name": "x_fplo_in.Advanced_output.grids.kresolved",
+ "superNames": [ "x_fplo_in.Advanced_output.grids" ],
+ "repeats": true,
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.name",
+ "name": "x_fplo_in.Advanced_output.grids.kresolved.name",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
+ "dtypeStr": "C"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.kpoint",
+ "name": "x_fplo_in.Advanced_output.grids.kresolved.kpoint",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.bandindices",
+ "name": "x_fplo_in.Advanced_output.grids.kresolved.bandindices",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
+ "repeats": true,
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.grids.kresolved.energywindow",
+ "name": "x_fplo_in.Advanced_output.grids.kresolved.energywindow",
+ "superNames": [ "x_fplo_in.Advanced_output.grids.kresolved" ],
+ "repeats": true,
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.topological_insulator",
+ "name": "x_fplo_in.Advanced_output.topological_insulator",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.topological_insulator.active",
+ "name": "x_fplo_in.Advanced_output.topological_insulator.active",
+ "superNames": [ "x_fplo_in.Advanced_output.topological_insulator" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics",
+ "name": "x_fplo_in.Advanced_output.optics",
+ "superNames": [ "x_fplo_in.Advanced_output" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.active",
+ "name": "x_fplo_in.Advanced_output.optics.active",
+ "superNames": [ "x_fplo_in.Advanced_output.optics" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.jointdos",
+ "name": "x_fplo_in.Advanced_output.optics.jointdos",
+ "superNames": [ "x_fplo_in.Advanced_output.optics" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.bandoutput",
+ "name": "x_fplo_in.Advanced_output.optics.bandoutput",
+ "superNames": [ "x_fplo_in.Advanced_output.optics" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.stopafter",
+ "name": "x_fplo_in.Advanced_output.optics.stopafter",
+ "superNames": [ "x_fplo_in.Advanced_output.optics" ],
+ "dtypeStr": "b"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.energy",
+ "name": "x_fplo_in.Advanced_output.optics.energy",
+ "superNames": [ "x_fplo_in.Advanced_output.optics" ],
+ "kindStr": "type_section"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.ne",
+ "name": "x_fplo_in.Advanced_output.optics.energy.ne",
+ "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
+ "dtypeStr": "i"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.emin",
+ "name": "x_fplo_in.Advanced_output.optics.energy.emin",
+ "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
+ "dtypeStr": "f"
+ }, {
+ "description": "FPLO input x_fplo_in.Advanced_output.optics.energy.emax",
+ "name": "x_fplo_in.Advanced_output.optics.energy.emax",
+ "superNames": [ "x_fplo_in.Advanced_output.optics.energy" ],
+ "dtypeStr": "f"
+ }
+ ]
+}
diff --git a/meta_info/nomad_meta_info/fplo.nomadmetainfo.json b/meta_info/nomad_meta_info/fplo.nomadmetainfo.json
index d7a92c984e64da4bd567b278dcb19410f91f4567..b9d9c289c447a06cf4e762e483bdf4edaaacd53c 100644
--- a/meta_info/nomad_meta_info/fplo.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/fplo.nomadmetainfo.json
@@ -7,6 +7,8 @@
"relativePath": "meta_types.nomadmetainfo.json"
}, {
"relativePath": "fplo.temporaries.nomadmetainfo.json"
+ }, {
+ "relativePath": "fplo.input.autogenerated.nomadmetainfo.json"
}],
"metaInfos": [
{
diff --git a/meta_info/nomad_meta_info/gulp.nomadmetainfo.json b/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
index 2e60e7b4078475569646cabf779999fbebbaed42..6172525af0b592907357594e218552f7c3ea25e3 100644
--- a/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/gulp.nomadmetainfo.json
@@ -435,6 +435,42 @@
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_alpha",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_beta",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_gamma",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_a",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_b",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
+ }, {
+ "description": "grrr",
+ "name": "x_gulp_prim_cell_c",
+ "superNames": [ "section_system" ],
+ "dtypeStr": "f",
+ "shape": []
}, {
"description": "grrr",
"name": "x_gulp_pbc",
diff --git a/meta_info/nomad_meta_info/mopac.nomadmetainfo.json b/meta_info/nomad_meta_info/mopac.nomadmetainfo.json
index ff6abce05cc34120d4629f6feef003f83f86b3a5..d5e8d8f8969372c3af8f36db5346791811f8b6bf 100644
--- a/meta_info/nomad_meta_info/mopac.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/mopac.nomadmetainfo.json
@@ -6,5 +6,29 @@
}, {
"relativePath": "common.nomadmetainfo.json"
}],
- "metaInfos": [ ]
+ "metaInfos": [ {
+ "description": "Final heat of formation",
+ "dtypeStr": "f",
+ "name": "x_mopac_fhof",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
+ "description": "Mopac keyword line (it controls the calculation)",
+ "dtypeStr": "C",
+ "name": "x_mopac_keyword_line",
+ "shape": [],
+ "superNames": [
+ "section_method"
+ ]
+ }, {
+ "description": "Mopac method, i.e. PM7, AM1, etc..",
+ "dtypeStr": "C",
+ "name": "x_mopac_method",
+ "shape": [],
+ "superNames": [
+ "section_method"
+ ]
+ }]
}
diff --git a/meta_info/nomad_meta_info/orca.nomadmetainfo.json b/meta_info/nomad_meta_info/orca.nomadmetainfo.json
index 473ed882abf282823dbda88f13229a03306f86b0..f52b2996fbe3ac131ea0eacbc82d607bffb5c731 100644
--- a/meta_info/nomad_meta_info/orca.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/orca.nomadmetainfo.json
@@ -4,42 +4,88 @@
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}],
- "metaInfos": [
- {
+ "metaInfos": [ {
+ "description": "-",
+ "dtypeStr": "f",
+ "name": "x_orca_1_elect_energy_change",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_program_version",
+ "name": "x_orca_angular_grid_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_run"
+ "section_scf_iteration"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_program_compilation_date",
+ "name": "x_orca_angular_grid",
"repeats": true,
"shape": [],
"superNames": [
- "section_run"
+ "section_method"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_program_compilation_time",
+ "name": "x_orca_atom_labels_geo_opt",
"repeats": true,
"shape": [],
"superNames": [
- "section_run"
+ "x_orca_final_geometry"
]
- },{
- "description": "positions of an atom",
- "name": "x_orca_atom_positions",
- "kindStr": "type_section",
- "superNames" : [
- "section_system"
- ]
- },{
+ }, {
+ "description": "-",
+ "dtypeStr": "C",
+ "name": "x_orca_atom_labels",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_orca_atom_positions"
+ ]
+ }, {
+ "description": "-",
+ "dtypeStr": "i",
+ "name": "x_orca_atom_nb_mroc",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_dos"
+ ]
+ }, {
+ "description": "-",
+ "dtypeStr": "i",
+ "name": "x_orca_atom_nb",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_dos"
+ ]
+ }, {
+ "description": "-",
+ "dtypeStr": "C",
+ "name": "x_orca_atom_orbital_mroc",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_dos"
+ ]
+ }, {
+ "description": "-",
+ "dtypeStr": "f",
+ "name": "x_orca_atom_positions_x_geo_opt",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_orca_final_geometry"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_atom_positions_x",
@@ -49,7 +95,16 @@
"x_orca_atom_positions"
],
"units": "angstrom"
- },{
+ }, {
+ "description": "-",
+ "dtypeStr": "f",
+ "name": "x_orca_atom_positions_y_geo_opt",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_orca_final_geometry"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_atom_positions_y",
@@ -59,7 +114,16 @@
"x_orca_atom_positions"
],
"units": "angstrom"
- },{
+ }, {
+ "description": "-",
+ "dtypeStr": "f",
+ "name": "x_orca_atom_positions_z_geo_opt",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "x_orca_final_geometry"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
"name": "x_orca_atom_positions_z",
@@ -69,43 +133,50 @@
"x_orca_atom_positions"
],
"units": "angstrom"
- },{
+ }, {
+ "description": "positions of an atom",
+ "kindStr": "type_section",
+ "name": "x_orca_atom_positions",
+ "superNames": [
+ "section_system"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_atom_labels",
+ "name": "x_orca_atom_species_mroc",
"repeats": true,
"shape": [],
"superNames": [
- "x_orca_atom_positions"
+ "section_dos"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_basis_set_atom_labels",
+ "name": "x_orca_atom_species",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
+ "section_dos"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_basis_set",
+ "name": "x_orca_atomic_orbital_integral_source",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
+ "section_method"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_basis_set_contracted",
+ "name": "x_orca_auxiliary_basis_set_contracted",
"repeats": true,
"shape": [],
"superNames": [
"section_basis_set"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "C",
"name": "x_orca_auxiliary_basis_set",
@@ -114,1530 +185,1641 @@
"superNames": [
"section_basis_set"
]
- },{
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_auxiliary_basis_set_contracted",
+ "dtypeStr": "i",
+ "name": "x_orca_avg_nb_grid_pts_per_atom_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
+ "section_scf_iteration"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_nb_of_primitive_gaussian_shells",
+ "name": "x_orca_avg_nb_grid_pts_per_atom",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
+ "section_method"
]
- },{
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_nb_of_primitive_gaussian_functions",
+ "name": "x_orca_avg_nb_points_per_batch_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
- ]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_nb_of_contracted_shells",
+ "name": "x_orca_avg_nb_points_per_batch",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"
+ "section_method"
]
- },{
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_contracted_basis_functions",
+ "dtypeStr": "f",
+ "name": "x_orca_basis_fn_cutoff_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_highest_angular_moment",
+ "name": "x_orca_basis_fn_cutoff",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_maximum_contraction_depth",
+ "dtypeStr": "f",
+ "name": "x_orca_basis_fn_evaluation",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_primitive_gaussian_shells",
+ "dtypeStr": "C",
+ "name": "x_orca_basis_set_atom_labels",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_basis_set"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_primitive_gaussian_shells_aux",
+ "dtypeStr": "C",
+ "name": "x_orca_basis_set_contracted",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_basis_set"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_primitive_gaussian_functions_aux",
+ "dtypeStr": "C",
+ "name": "x_orca_basis_set",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_basis_set"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_contracted_shells_aux",
+ "dtypeStr": "f",
+ "name": "x_orca_beckes_beta_param",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_contracted_basis_functions_aux",
+ "dtypeStr": "C",
+ "name": "x_orca_Brueckner_orbitals_calc_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_highest_angular_moment_aux",
+ "name": "x_orca_ccsd_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_maximum_contraction_depth_aux",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsd_final_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_primitive_gaussian_shells_aux",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsd_t_final_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_basis_set"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_hf_method",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsd_total_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_dft_method",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsdt_aaa_triples_contribution",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_exchange_functional",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsdt_aab_triples_contribution",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_xalpha_param",
+ "name": "x_orca_ccsdt_aba_triples_contribution",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_beckes_beta_param",
+ "name": "x_orca_ccsdt_bbb_triples_contribution",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_correl_functional",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsdt_final_corr_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_lda_part_of_gga_corr",
+ "dtypeStr": "f",
+ "name": "x_orca_ccsdt_total_triples_correction",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_scalar_relativistic_method",
+ "dtypeStr": "f",
+ "name": "x_orca_ci_correl_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_speed_of_light_used",
+ "name": "x_orca_ci_deltaE_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_hf_type",
+ "dtypeStr": "f",
+ "name": "x_orca_ci_half_s_and_s_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_total_charge",
+ "dtypeStr": "i",
+ "name": "x_orca_ci_iteration_nb",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_multiplicity",
+ "name": "x_orca_ci_iteration_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_nelectrons",
+ "name": "x_orca_ci_residual_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_nuclear_repulsion",
+ "name": "x_orca_ci_total_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
"name": "x_orca_convergence_check_mode",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_energy_change_tolerance",
+ "name": "x_orca_convergence_tol_max_residuum",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_1_elect_energy_change",
+ "dtypeStr": "C",
+ "name": "x_orca_coords_choice_name",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_gral_integ_accuracy",
+ "dtypeStr": "C",
+ "name": "x_orca_coords_choice",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_radial_grid_type",
+ "name": "x_orca_correl_functional",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_angular_grid",
+ "dtypeStr": "f",
+ "name": "x_orca_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_grid_pruning_method",
+ "dtypeStr": "f",
+ "name": "x_orca_coulomb_formation",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_weight_gener_scheme",
+ "dtypeStr": "i",
+ "name": "x_orca_coulomb_transformation_dimension_basis",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_basis_fn_cutoff",
+ "dtypeStr": "C",
+ "name": "x_orca_coulomb_transformation_type",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_integr_weight_cutoff",
+ "name": "x_orca_density_evaluation",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_grid_pts_after_initial_pruning",
+ "dtypeStr": "f",
+ "name": "x_orca_density_matrix_formation",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_grid_pts_after_weights_screening",
+ "dtypeStr": "C",
+ "name": "x_orca_dft_method",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_total_nb_grid_pts",
+ "dtypeStr": "f",
+ "name": "x_orca_diagonalization",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_total_nb_batches",
+ "dtypeStr": "f",
+ "name": "x_orca_diis_solution",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_avg_nb_points_per_batch",
+ "dtypeStr": "f",
+ "name": "x_orca_elec_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_avg_nb_grid_pts_per_atom",
+ "dtypeStr": "f",
+ "name": "x_orca_energy_change_tol_value",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_iteration_nb",
+ "dtypeStr": "f",
+ "name": "x_orca_energy_change_tolerance",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_total_energy_scf",
+ "dtypeStr": "C",
+ "name": "x_orca_energy_change_tol",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"
- ]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_gral_integ_accuracy_final",
+ "name": "x_orca_exchange_correlation_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_radial_grid_type_final",
+ "dtypeStr": "f",
+ "name": "x_orca_exchange_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_angular_grid_final",
+ "name": "x_orca_exchange_functional",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_grid_pruning_method_final",
+ "name": "x_orca_f12_correction_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
+ "description": "final optimized positions of an atom",
+ "kindStr": "type_section",
+ "name": "x_orca_final_geometry",
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_weight_gener_scheme_final",
+ "dtypeStr": "f",
+ "name": "x_orca_final_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_basis_fn_cutoff_final",
+ "name": "x_orca_fock_matrix_formation",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_integr_weight_cutoff_final",
+ "dtypeStr": "C",
+ "name": "x_orca_frozen_core_treatment",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_nb_grid_pts_after_initial_pruning_final",
+ "name": "x_orca_geo_opt_cycle",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_grid_pts_after_weights_screening_final",
+ "dtypeStr": "f",
+ "name": "x_orca_gral_integ_accuracy_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_total_nb_grid_pts_final",
+ "dtypeStr": "f",
+ "name": "x_orca_gral_integ_accuracy",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_total_nb_batches_final",
+ "dtypeStr": "f",
+ "name": "x_orca_grid_generation",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_avg_nb_points_per_batch_final",
+ "dtypeStr": "C",
+ "name": "x_orca_grid_pruning_method_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_avg_nb_grid_pts_per_atom_final",
+ "dtypeStr": "C",
+ "name": "x_orca_grid_pruning_method",
"repeats": true,
"shape": [],
"superNames": [
- "section_scf_iteration"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "energy_total",
+ "dtypeStr": "C",
+ "name": "x_orca_hf_method",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_nuc_repulsion",
+ "dtypeStr": "C",
+ "name": "x_orca_hf_type",
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- "x_orca_final_geometry"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_atom_positions_y_geo_opt",
+ "name": "x_orca_one_elec_energy",
"repeats": true,
"shape": [],
"superNames": [
- "x_orca_final_geometry"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_atom_positions_z_geo_opt",
+ "name": "x_orca_orbital_energy",
"repeats": true,
"shape": [],
"superNames": [
- "x_orca_final_geometry"]
- },{
+ "section_dos"
+ ]
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_mp2_basis_dimension",
+ "name": "x_orca_orbital_nb",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_dos"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_scaling_mp2_energy",
+ "name": "x_orca_orbital_occupation_nb",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_dos"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_mp2_aux_basis_dimension",
+ "dtypeStr": "C",
+ "name": "x_orca_orbital_opt_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_corr_energy",
+ "name": "x_orca_orbital_orthonormalization",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_total_energy",
+ "name": "x_orca_orbital_transformation",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_wave_function_correlation_treatment",
+ "dtypeStr": "f",
+ "name": "x_orca_pair_cutoff",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_single_excitations_on_off",
+ "name": "x_orca_perturbative_triple_excitations_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_orbital_opt_on_off",
+ "dtypeStr": "f",
+ "name": "x_orca_population_analysis",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_z_vector_calc_on_off",
+ "dtypeStr": "f",
+ "name": "x_orca_potential_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_Brueckner_orbitals_calc_on_off",
+ "dtypeStr": "f",
+ "name": "x_orca_potential_evaluation",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_perturbative_triple_excitations_on_off",
+ "name": "x_orca_program_compilation_date",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_run"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_f12_correction_on_off",
+ "name": "x_orca_program_compilation_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_run"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_frozen_core_treatment",
+ "name": "x_orca_program_version",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_run"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_reference_wave_function",
- "repeats": true,
- "shape": [],
- "superNames": [
- "section_method"]
- },{
- "description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_atomic_orbitals",
- "repeats": true,
- "shape": [],
- "superNames": [
- "section_method"]
- },{
- "description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_electrons",
- "repeats": true,
- "shape": [],
- "superNames": [
- "section_method"]
- },{
- "description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_of_correlated_electrons",
+ "name": "x_orca_radial_grid_type_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_integral_transformation",
+ "name": "x_orca_radial_grid_type",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_K_C_formation",
- "repeats": true,
- "shape": [],
- "superNames": [
- "section_method"]
- },{
- "description": "-",
- "dtypeStr": "f",
- "name": "x_orca_convergence_tol_max_residuum",
+ "name": "x_orca_reference_wave_function",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_level_shift_amplitude_update",
+ "name": "x_orca_rms_displacement_tol_value",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_coulomb_transformation_type",
+ "name": "x_orca_rms_displacement_tol",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_coulomb_transformation_dimension_basis",
+ "dtypeStr": "f",
+ "name": "x_orca_rms_gradient_tol_value",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_internal_alpha_mol_orbitals",
+ "dtypeStr": "C",
+ "name": "x_orca_rms_gradient_tol",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_internal_beta_mol_orbitals",
+ "dtypeStr": "C",
+ "name": "x_orca_scalar_relativistic_method",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_pair_cutoff",
+ "name": "x_orca_scaling_mp2_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "C",
- "name": "x_orca_atomic_orbital_integral_source",
+ "dtypeStr": "f",
+ "name": "x_orca_scf_total_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "C",
- "name": "x_orca_integral_package_used",
- "repeats": true,
- "shape": [],
- "superNames": [
- "section_method"]
- },{
- "description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_alpha_pairs_included",
+ "name": "x_orca_single_excitations_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "i",
- "name": "x_orca_nb_beta_pairs_included",
+ "dtypeStr": "f",
+ "name": "x_orca_single_norm_half_ss",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_energy_spin_aa",
+ "name": "x_orca_speed_of_light_used",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_energy_spin_bb",
+ "name": "x_orca_split_rj",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_energy_spin_ab",
+ "name": "x_orca_sum_individual_times",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_initial_guess",
+ "name": "x_orca_t1_diagnostic",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_mp2_energy",
+ "name": "x_orca_T_and_T_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_T_and_T_energy",
+ "name": "x_orca_total_charge",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_total_nb_pairs_included",
+ "name": "x_orca_total_days_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "i",
- "name": "x_orca_ci_iteration_nb",
+ "name": "x_orca_total_hours_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_total_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_mins_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_correl_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_nb_batches_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_deltaE_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_nb_batches",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_residual_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_nb_grid_pts_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_iteration_time",
+ "dtypeStr": "i",
+ "name": "x_orca_total_nb_grid_pts",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ci_half_s_and_s_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_nb_pairs_included",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ccsd_correlation_energy",
+ "dtypeStr": "i",
+ "name": "x_orca_total_secs_time",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_ccsd_total_energy",
+ "name": "x_orca_two_elec_energy",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_single_norm_half_ss",
+ "dtypeStr": "C",
+ "name": "x_orca_update_method_name",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_t1_diagnostic",
+ "dtypeStr": "C",
+ "name": "x_orca_update_method",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_sampling_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_ccsdt_total_triples_correction",
+ "name": "x_orca_virial_ratio",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ccsdt_aaa_triples_contribution",
+ "dtypeStr": "C",
+ "name": "x_orca_wave_function_correlation_treatment",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ccsdt_aab_triples_contribution",
+ "dtypeStr": "C",
+ "name": "x_orca_weight_gener_scheme_final",
"repeats": true,
"shape": [],
"superNames": [
- "section_method"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ccsdt_aba_triples_contribution",
+ "dtypeStr": "C",
+ "name": "x_orca_weight_gener_scheme",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_ccsdt_bbb_triples_contribution",
+ "name": "x_orca_xalpha_param",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_method"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_ccsdt_final_corr_energy",
+ "name": "x_orca_xc_functional_evaluation",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
"dtypeStr": "f",
- "name": "x_orca_ccsd_final_energy",
+ "name": "x_orca_xc_integration",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- },{
+ "section_scf_iteration"
+ ]
+ }, {
"description": "-",
- "dtypeStr": "f",
- "name": "x_orca_ccsd_t_final_energy",
+ "dtypeStr": "C",
+ "name": "x_orca_z_vector_calc_on_off",
"repeats": true,
"shape": [],
"superNames": [
- "section_single_configuration_calculation"]
- }
- ]
+ "section_method"
+ ]
+ }]
}
diff --git a/meta_info/nomad_meta_info/phonopy.nomadmetainfo.json b/meta_info/nomad_meta_info/phonopy.nomadmetainfo.json
new file mode 100644
index 0000000000000000000000000000000000000000..a572c52d2d6b8e8c89c66fb8a45dbf8cdb9423b8
--- /dev/null
+++ b/meta_info/nomad_meta_info/phonopy.nomadmetainfo.json
@@ -0,0 +1,41 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "Phonopy meta info, not specific to any code",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }],
+ "metaInfos": [ {
+ "description": "Amplitude of the atom diplacement for the phonopy supercell",
+ "dtypeStr": "f",
+ "name": "x_phonopy_displacement",
+ "shape": [],
+ "superNames": [
+ "x_phonopy_input"
+ ],
+ "units": "m"
+ }, {
+ "description": "Information about properties that concern phonopy calculations.",
+ "kindStr": "type_abstract_document_content",
+ "name": "x_phonopy_input",
+ "superNames": [
+ "section_method"
+ ]
+ }, {
+ "description": "Original cell from which the supercell for the DFT calculations was constructed",
+ "dtypeStr": "r",
+ "name": "x_phonopy_original_system_ref",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Symmetry threshold for the space group identification of the crystal for which the vibrational properties are to be calculated",
+ "dtypeStr": "f",
+ "name": "x_phonopy_symprec",
+ "shape": [],
+ "superNames": [
+ "x_phonopy_input"
+ ],
+ "units": "m"
+ }]
+}
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index 4257d670f971e00050f15e2753340b4315e3318a..0e80eaf2b1e0791f791665f1abd1630bf9e634d0 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -1753,6 +1753,30 @@
"units": "N"
},
{
+ "description": "Helmholz free energy per unit cell at constant volume.",
+ "dtypeStr": "f",
+ "name": "helmholz_free_energy",
+ "shape": [
+ "number_of_thermodynamical_property_values"
+ ],
+ "superNames": [
+ "section_thermodynamical_properties"
+ ],
+ "units": "J"
+ }, {
+ "description": "The matrix with the second derivative with respect to atom displacements",
+ "dtypeStr": "f",
+ "name": "hessian_matrix",
+ "shape": [
+ "number_of_atoms",
+ "number_of_atoms",
+ 3,
+ 3
+ ],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
"derived": true,
"description": "If the normalized path is along the default path defined in Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: Challenges and tools. Comput. Mater. Sci. 49, 299",
"dtypeStr": "b",
@@ -1777,7 +1801,7 @@
]
},
{
- "description": "Assignement of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
+ "description": "Assignment of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
"dtypeStr": "r",
"name": "mapping_section_basis_set_cell_dependent",
"referencedSections": [
@@ -2252,8 +2276,16 @@
"superNames": [
"section_frame_sequence"
]
- },
- {
+ }, {
+ "description": "Number of thermal properties values.",
+ "dtypeStr": "i",
+ "kindStr": "type_dimension",
+ "name": "number_of_thermodynamical_property_values",
+ "shape": [],
+ "superNames": [
+ "section_thermodynamical_properties"
+ ]
+ }, {
"description": "Gives the number of user defined quantity evaluations along a sequence of frame_sequence_user_quantity frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
"dtypeStr": "i",
"kindStr": "type_dimension",
@@ -2512,8 +2544,26 @@
"superNames": [
"section_sampling_method"
]
- },
- {
+ }, {
+ "description": "Order up to which the potential energy surface was expanded to in a Taylor expansion",
+ "dtypeStr": "i",
+ "name": "sampling_method_expansion_order",
+ "shape": [],
+ "superNames": [
+ "section_sampling_method"
+ ]
+ }, {
+ "description": "The matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed",
+ "dtypeStr": "i",
+ "name": "SC_matrix",
+ "shape": [
+ 3,
+ 3
+ ],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
"description": "Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.",
"kindStr": "type_abstract_document_content",
"name": "scf_info",
@@ -2642,7 +2692,7 @@
]
},
{
- "description": "Section collecting some user-defined quantities evaluated along a sequence of frame.",
+ "description": "Section containing a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization); this might be a subset of the whole trajectory. Information on the method used for the sampling are in a section_sampling_method and information of each frame of the sequence are in a section_single_configuration_calculation.",
"kindStr": "type_section",
"name": "section_frame_sequence_user_quantity",
"superNames": [
@@ -2777,8 +2827,14 @@
"superNames": [
"section_run"
]
- },
- {
+ }, {
+ "description": "Thermodynamical properties",
+ "kindStr": "type_section",
+ "name": "section_thermodynamical_properties",
+ "superNames": [
+ "section_frame_sequence"
+ ]
+ }, {
"description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.",
"kindStr": "type_section",
"name": "section_XC_functionals",
@@ -3240,6 +3296,38 @@
"section_system"
]
},
+ {
+ "description": "Method used to calculate the thermodynamic quantities. Valid values are harmonic",
+ "dtypeStr": "C",
+ "name": "thermodynamical_properties_calculation_method",
+ "superNames": [
+ "section_thermodynamical_properties"
+ ]
+ },
+ {
+ "description": "Heat capacity per cell unit at constant volume",
+ "dtypeStr": "f",
+ "name": "thermodynamical_property_heat_capacity_C_v",
+ "shape": [
+ "number_of_thermodynamical_property_values"
+ ],
+ "superNames": [
+ "section_thermodynamical_properties"
+ ],
+ "units": "J*K**(-1)"
+ },
+ {
+ "description": "Temperatures at which properties such as the Helmholtz free energy are calculated",
+ "dtypeStr": "f",
+ "name": "thermodynamical_property_temperature",
+ "shape": [
+ "number_of_thermodynamical_property_values"
+ ],
+ "superNames": [
+ "section_thermodynamical_properties"
+ ],
+ "units": "K"
+ },
{
"description": "Stores the wall-clock time needed for a calculation using calculation_method_current. Basically, it tracks the real time that has been elapsed from start to end.",
"dtypeStr": "f",
@@ -3495,6 +3583,18 @@
"settings_van_der_Waals"
]
},
+ {
+ "description": "Vibrational free energy per unit cell at constant volume. It does not contain the ",
+ "dtypeStr": "f",
+ "name": "vibrational_free_energy_at_constant_volume",
+ "shape": [
+ "number_of_thermodynamical_property_values"
+ ],
+ "superNames": [
+ "section_thermodynamical_properties"
+ ],
+ "units": "J"
+ },
{
"derived": true,
"description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt is a unique short name obtained by combining the data stored in section_XC_functionals, more specifically by combining different XC_functional_name as described in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).",
diff --git a/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json b/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json
index f5c00a0d3cd34f65cbea3d0e9f22e8477f41adda..efb80002f80e0cbf9bb84e88186a5f0b3e397785 100644
--- a/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json
@@ -413,7 +413,7 @@
"superNames": [
"section_scf_iteration"
],
- "units": "Ry"
+ "units": "J"
}, {
"description": "number of electrons",
"dtypeStr": "f",