Commit 0fe8dccb authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

exciting: adding energy and volume

parent 450ca9f8
......@@ -7,6 +7,172 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Brillouin zone volume",
"dtypeStr": "f",
"name": "exciting_brillouin_zone_volume",
"superNames": [
"section_system_description"
],
"units": "m"
}, {
"description": "Core-electron kinetic energy",
"dtypeStr": "f",
"name": "exciting_core_electron_kinetic_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Core-electron kinetic energy final",
"dtypeStr": "f",
"name": "exciting_core_electron_kinetic_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Correlation energy",
"dtypeStr": "f",
"name": "exciting_correlation_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Correlation energy final",
"dtypeStr": "f",
"name": "exciting_correlation_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Coulomb energy",
"dtypeStr": "f",
"name": "exciting_coulomb_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Coulomb energy final",
"dtypeStr": "f",
"name": "exciting_coulomb_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Coulomb potential energy",
"dtypeStr": "f",
"name": "exciting_coulomb_potential_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Coulomb potential energy final",
"dtypeStr": "f",
"name": "exciting_coulomb_potential_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Effective potential energy",
"dtypeStr": "f",
"name": "exciting_effective_potential_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Effective potential energy final",
"dtypeStr": "f",
"name": "exciting_effective_potential_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Electron-nuclear energy",
"dtypeStr": "f",
"name": "exciting_electron_nuclear_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Electron-nuclear energy final",
"dtypeStr": "f",
"name": "exciting_electron_nuclear_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Exchange energy",
"dtypeStr": "f",
"name": "exciting_exchange_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Exchange energy final",
"dtypeStr": "f",
"name": "exciting_exchange_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy",
"dtypeStr": "f",
"name": "exciting_fermi_energy_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Fermi energy final",
"dtypeStr": "f",
"name": "exciting_fermi_energy",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "x component of lattice vector",
"dtypeStr": "f",
"name": "exciting_geometry_lattice_vector_x",
......@@ -33,6 +199,66 @@
"exciting_section_lattice_vectors"
],
"units": "m"
}, {
"description": "Hartree energy",
"dtypeStr": "f",
"name": "exciting_hartree_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Hartree energy final",
"dtypeStr": "f",
"name": "exciting_hartree_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Madelung energy",
"dtypeStr": "f",
"name": "exciting_madelung_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Madelung energy final",
"dtypeStr": "f",
"name": "exciting_madelung_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Nuclear-nuclear energy",
"dtypeStr": "f",
"name": "exciting_nuclear_nuclear_energy_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Nuclear-nuclear energy final",
"dtypeStr": "f",
"name": "exciting_nuclear_nuclear_energy",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "lattice vectors",
"kindStr": "type_section",
......@@ -40,5 +266,33 @@
"superNames": [
"section_system_description"
]
}, {
"description": "unit cell volume",
"dtypeStr": "f",
"name": "exciting_unit_cell_volume",
"superNames": [
"section_system_description"
],
"units": "m"
}, {
"description": "XC potential",
"dtypeStr": "f",
"name": "exciting_XC_potential_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "XC potential final",
"dtypeStr": "f",
"name": "exciting_XC_potential",
"shape": [],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}]
}
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